# # Chemical compounds # # Format: # # c0757 Nc1ccc2c(O)c(O)ccc2c1 6-Amino-1,2-dihydroxynaphthalene c0756 Nc1ccc2[C@@H](O)[C@@](O)(C=Cc2c1)S(=O)(=O)[O-] 6-Amino-1-hydro-cis-1,2-dihydroxy-2-naphthylsulfonic acid c0758 Nc1ccc2OC(O)(C=Cc2c1)C(=O)[O-] 6-Amino-2-hydroxychromene-2-carboxylate c0733 Nc1ccc2cc(ccc2c1)S(=O)(=O)[O-] 6-Amino-2-naphthalenesulfonic acid c0747 Nc1ccc(O)c(C=O)c1 5-Aminosalicylaldehyde c0732 Nc1ccc(O)c(c1)C(=O)[O-] 5-Aminosalicylate c0766 ----- 4-Chloroaniline c0749 N/C(=C/C(=O)C(=O)[O-])/C=C\C(=O)[O-] cis-4-Amino-6-carboxy-2-oxo-hexa-3,5-dienoate c0775 ----- cis-Chlorobenzene dihydrodiol c0765 ----- 2,4-Dichloroaniline c0739 ----- 2,4-Dichloro-3-oxoadipate c0759 Nc1ccc(O)c(/C=C/C(=O)C(=O)[O-])c1 (3E)-4-(5-Amino-2-hydroxy-phenyl)-2-oxo-but-3-ene-1-oic-acid c0751 O/C(=C/C(=O)C(=O)[O-])/C=C\C(=O)[O-] Fumarylpyruvate c0744 ----- Glutathionyl selenide anion c0745 ----- Hydrogen Selenide c0748 Oc1ccc(N=Nc2ccc3cc(ccc3c2)S(=O)(=O)[O-])cc1C(=O)[O-] Mordant Yellow 3 c0762 ----- N-Cyclopropylammelide c0761 ----- N-Cyclopropylammeline c0781 ----- 2-Oxypropyl-CoM c0782 C[C@@H]1CO1 (R)-1,2-Epoxypropane c0784 O[C@@]([H])(CSCCOO[O-]=S)C (R)-2-Hydroxypropyl-CoM c0740 ----- Selenate c0741 ----- Selenite c0743 ----- Selenodiglutathione c0746 ----- Selenophosphate c0783 C[C@H]1CO1 (S)-1,2-Epoxypropane c0785 O[C@@](C)(CSCCOO[O-]=S)[H] (S)-2-Hydroxypropyl-CoM c0734 ----- 1,2,3,4-Tetrachlorobenzene c0735 ----- Tetrachlorocatechol c0736 ----- Tetrachloro-cis,cis-muconic acid c0750 N/C(=C/C(=O)C(=O)[O-])/C=C\C(=O)[O-] trans-4-amino-6-carboxy-2-oxo-hexa-3,5-dienoate c0737 ----- 2,3,5-Trichloro-dienelactone c0738 ----- 2,3,5-Trichloro-maleylacetic acid c0030 CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23 3-Hydroxybutyryl-CoA c0032 C/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23 Crotonoyl-CoA c0021 OCCCC=O 4-Hydroxybutyraldehyde c0022 OCCCC(=O)O 4-Hydroxybutanoate c0269 Oc1ccccc1c2ccccc2 2-Hydroxybiphenyl c0060 OS(=O)c1ccccc1c2ccccc2O 2'-Hydroxybiphenyl-2-sulfinate c0054 OCc1cccc(O)c1 3-Hydroxybenzyl alcohol c0055 Oc1cccc(C=O)c1 3-Hydroxybenzaldehyde c0104 OC(=O)c1ccc(O)cc1 4-Hydroxybenzoate c0124 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccc(O)cc4 4-Hydroxybenzoyl-CoA c0119 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)c4ccccc4 Benzoyl-CoA c0264 Oc1ccc(O)c(O)c1 1,2,4-Benzenetriol c0646 ON=CCc1ccccc1 Z-Phenylacetaldoxime c0647 N#CCc1ccccc1 Phenylacetonitrile c0598 OC1=CC(=O)C=CC1=O 2-Hydroxy-1,4-benzoquinone c0324 OC(=O)c1cc(ccc1O)S(=O)(=O)O 5-Sulfosalicylate c0323 OC(=O)C(=O)/C=C\c1cc(ccc1O)S(=O)(=O)O (Z)-4-(2-hydroxy-5-sulfonatophenyl)-2-oxo-3-butenoate c0091 Oc1ccc(O)cc1 Hydroquinone c0359 C=C Ethylene c0358 ClC=C Vinyl chloride c0226 OC(=O)/C(=C\C=C/C(=O)C=C)/O (2E,4Z)-2-Hydroxy-6-oxoocta-2,4,7-trienoate c0325 OC(=O)c1cc(O)ccc1O Gentisate c0187 OC(=O)c1cccc(O)c1 3-Hydroxybenzoate c0225 Oc1cccc(C=C)c1O 3-Vinylcatechol c0120 OC(=O)c1ccc(O)c(O)c1 3,4-Dihydroxybenzoate c0193 COc1cc(C=O)ccc1O Vanillin c0588 COc1cc(CO)ccc1O Vanillyl alcohol c0194 COc1cc(ccc1O)C(=O)O Vanillate c0131 O=C=O Carbon Dioxide c0165 NC(=O)N Urea c0500 OCC(c1ccc(Cl)cc1)c2ccc(Cl)cc2 2,2-bis(4'-Chlorophenyl)ethanol (DDOH) c0501 Clc1ccc(cc1)C(=C)c2ccc(Cl)cc2 unsym-bis(4'-Chlorophenyl)ethylene (DDNU) c0285 Oc1ccc(C=O)cc1 4-Hydroxybenzaldehyde c0158 CC(=O)CC(=O)C(=O)O Acetylpyruvate c0161 CCNc1nc(O)nc(NC(C)C)n1 Hydroxyatrazine c0162 CC(C)Nc1nc(O)nc(O)n1 N-Isopropylammelide c0157 CC(=O)CC(=O)CC(=O)C(=O)O 2,4,6-Trioxoheptanoate c0439 Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] 2,4,6-Trinitrotoluene c0463 Cc1c(NO)cc(cc1OON)[N+](=O)[O-] 2-Hydroxylamino-4,6-dinitrotoluene c0606 OC1(CC2CC3C1)CC(C2)C(=O)O3 1-Hydroxy-4-oxahomoadamantan-5-one c0607 OC1(CC2CC3C1)CC(C2)C3=O 5-Hydroxyadamantan-2-one c0229 CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23 Acetoacetyl-CoA c0228 CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23 3-Hydroxyacyl-CoA c0262 OC(=O)/C=C/C(=C/C=O)/O cis,trans-4-Hydroxymuconic semialdehyde c0440 Cc1c(cc(NO)cc1[N+](=O)[O-])[N+](=O)[O-] 4-Hydroxylamino-2,6-dinitrotoluene c0455 Cc1c(cc(N)cc1[N+](=O)[O-])[N+](=O)[O-] 4-Amino-2,6-dinitrotoluene c0238 CS Methanethiol c0239 S Hydrogen Sulfide c0459 Cc1c(N)cc(cc1[N+](=O)[O-])[N+](=O)[O-] 2-Amino-4,6-dinitrotoluene c0108 OC(=O)Cc1cc(O)ccc1O Homogentisate c0109 OC(=O)CC(=O)CC(=O)/C=C\C(=O)O 4-Maleylacetoacetate c0579 CCCC[Sn+](CCCC)CCCC Tri-n-butyltin (TBT) c0580 CCCC[Sn+](CCCC)CC(O)CC beta-Hydroxybutyldibutyltin c0134 OC(=O)CNCP(=O)(O)O Glyphosate c0135 CNCC(=O)O Sarcosine c0156 Cc1cc(O)cc(O)c1O 2,3,5-Trihydroxytoluene c0136 NCP(=O)(O)O Aminomethylphosphonic acid (AMPA) c0127 Cc1ccc(O)cc1 4-Hydroxytoluene c0510 Cc1c(O)cc(O)cc1O 2,4,6-Trihydroxytoluene c0476 NC(=O)C=CC(=O)O Maleamate c0014 OC(=O)C=O Glyoxylate c0475 Oc1ccc(O)c(O)n1 2,3,6-Trihydroxypyridine c0428 O/C(=C/C=C\C(=O)Oc1ccccc1O)/C(=O)[O-] 2,3-Hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate c0429 Oc1cccc(Oc2ccccc2O)c1O 2,2',3-Trihydroxydiphenylether c0040 Oc1cccc(c1O)c2ccccc2O 2,2',3-Trihydroxybiphenyl c0041 OC(=O)/C(=C\C=C\C(=O)c1ccccc1O)/O 2-Hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate c0589 OCCNCCO Diethanolamine c0491 OCCN(CCO)CCO Triethanolamine c0361 OC(=O)COc1cc(Cl)c(Cl)cc1Cl 2,4,5-Trichlorophenoxyacetic acid c0362 Oc1cc(Cl)c(Cl)cc1Cl 2,4,5-Trichlorophenol c0008 OCC(=O)O Glycolate c0330 Oc1c(Cl)cc(Cl)cc1Cl 2,4,6-Trichlorophenol (2,4,6-TCP) c0331 Oc1cc(Cl)c(O)c(Cl)c1 2,6-Dichlorohydroquinone (DiCH) c0559 NCC(=O)[O-] Glycine c0066 OCC(O)CO Glycerol c0364 Oc1cc(Cl)c(O)cc1Cl 2,5-Dichlorohydroquinone c0227 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)/C=C\CC(=O)O Glutaconyl-CoA c0222 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCC(=O)O Glutaryl-CoA c0488 [O-]C(=O)/C(=C\1/OC(=O)C(=C1)Cl)/Cl 2,5-Dichloro-carboxymethylenebut-2-en-4-olide c0487 [O-]C(=O)/C(=C\C(=C(\Cl)/C(=O)[O-])\Cl)/Cl 2,3,5-Trichloromuconate c0514 ClC1C=C(Cl)C(Cl)C(Cl)C1Cl 1,3(R),4(S),5(S),6(R)-Pentachlorocyclohexene c0328 Oc1cc(Cl)c(O)c(Cl)c1Cl 2,3,6-Trichlorohydroquinone (TrCH) c0010 ClC1OC1(Cl)Cl Trichloroethylene epoxide c0012 OC(=O)C(Cl)Cl Dichloroacetate c0141 ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl gamma-Hexachlorocyclohexane c0006 OC(=O)c1cc(O)c(O)c(O)c1 Gallate c0009 ClC=C(Cl)Cl Trichloroethylene c0025 Oc1cccc(O)c1O Pyrogallol c0111 OC(=O)/C=C/C(=O)O Fumarate c0110 OC(=O)CC(=O)CC(=O)/C=C/C(=O)O Fumarylacetoacetate c0357 Cl/C=C\Cl cis-1,2-Dichloroethene c0577 O[Si](O)(O)O Silicic acid c0576 O[Si](O)(O)C=O Formylsilanetriol c0574 C[Si](O)(O)O Methylsilanetriol c0573 C[Si](O)(O)C=O Formylmethylsilanediol c0394 O=CC1Cc2ccccc2C1=O 2-Formyl-1-indanone c0395 O=C1CCc2ccccc12 1-Indanone c0016 OC(=O)C(Cl)(Cl)Cl Trichloroacetate c0401 O=CC1C(=O)Cc2ccccc12 1-Formyl-2-indanone c0402 O=C1Cc2ccccc2C1 2-Indanone c0106 OC=O Formate c0015 OCC(Cl)(Cl)Cl Trichloroethanol c0270 N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O)C(=O)O S-Formylglutathione c0122 C=O Formaldehyde c0545 Oc1cc(Cl)ccc1Cl 2,5-Dichlorophenol c0536 OC1C=C(Cl)C(Cl)C=C1Cl 2,4,5-Trichloro-2,5-cyclohexadiene-1-ol c0543 OC1C=C(Cl)C(O)C=C1Cl 2,5-Dichloro-2,5-cyclohexadiene-1,4-diol c0484 O[C@H]1[C@@H](O)C(=C(Cl)C=C1Cl)Cl 3,4,6-Trichloro-cis-1,2-dihydroxycyclohexa-3,5-diene c0485 Oc1c(O)c(Cl)c(Cl)cc1Cl 3,4,6-Trichlorocatechol c0390 O=C1c2ccccc2c3ccccc13 9-Fluorenone c0404 OC1C=CC2=C(C1O)c3ccccc3C2=O 3,4-Dihydroxy-3,4-dihydro-9-fluorenone c0389 OC1c2ccccc2c3ccccc13 9-Fluorenol c0388 C1c2ccccc2c3ccccc13 Fluorene c0405 OC1C=CC2=C(C1O)c3ccccc3C2 (+)-(3S,4R)-cis-3,4-Dihydroxy-3,4-dihydrofluorene c0406 ClC(=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2)Cl 1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethylene (DDE) c0384 Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl 1,1,1-Trichloro-2,2-bis-(4'-chlorophenyl)ethane (DDT) c0505 ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethane (DDD) c0419 O[C@H]1[C@@H](O)C(=CC=C1Cl)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl cis-2,3-Dihydrodiol DDT c0465 Clc1ccc(Cl)c(Cl)c1 1,2,4-Trichlorobenzene c0593 Clc1ccc(Cl)cc1 1,4-Dichlorobenzene c0017 OC(=O)C(=O)O Oxalate c0399 Oc1ccc2c(Cc3ccccc32)c1O 1,2-Dihydroxyfluorene c0622 BrCC(Br)CBr 1,2,3-Tribromopropane c0623 OCC(Br)CBr 2,3-Dibromo-1-propanol c0482 Cc1c(N)cc(N)cc1N 2,4,6-Triaminotoluene c0454 Oc1cc2ccccc2c3ccccc13 9-Phenanthrol c0453 O[C@@H]1[C@@H](O)c2ccccc2c3ccccc13 trans-9(S),10(S)-Dihydrodiolphenanthrene c0530 [O-]S(=O)(=O)Oc1c(OS(=O)(=O)[O-])c2ccccc2c3ccccc13 Phenanthrene-9,10-dihydrodiolsulfate conjugate c0534 O[C@H]1[C@H](O)c2ccccc2c3ccccc13 trans-9R,10R-Dihydrodiolphenanthrene c0392 Oc1ccc2Cc3ccccc3c2c1O 3,4-Dihydroxyfluorene c0113 OC(=O)C=C Acrylate c0541 Oc1c(O)c2ccccc2c3ccccc13 9,10-Dihydroxyphenanthrene c0409 CC1(C)C2CC(=O)C1(C)CC2=O 2,5-Diketocamphane c0408 CC1(C)C2CC(=O)C1(C)C[C@@H]2O 5-exo-Hydroxycamphor c0337 Oc1ccccc1C=O Salicylaldehyde c0527 C1CO1 Ethylene Oxide c0542 OCCO Ethylene Glycol c0336 Oc1ccccc1/C=C/C(=O)C(=O)[O-] trans-o-Hydroxybenzylidenepyruvate c0681 CC(C)C(=C)CC=C(C)C=O trans-2-Methyl-5-isopropylhexa-2,5-dienal c0683 CC(C)C(=C)CC=C(C)C(=O)O trans-2-Methyl-5-isopropylhexa-2,5-dienoic acid c0494 Oc1ccc2ccc3ccccc3c2c1 3-Phenanthrol c0495 O[C@H]1C=Cc2ccc3ccccc3c2[C@@H]1O trans-3,4-Dihydrodiolphenanthrene c0031 CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23 Acetyl-CoA c0450 Oc1cccc2c1ccc3ccccc32 1-Phenanthrol c0497 O[C@H]1C=Cc2c(ccc3ccccc23)[C@@H]1O trans-1,2-Dihydrodiolphenanthrene c0528 [O-]S(=O)(=O)Oc1ccc2ccc3ccccc3c2c1OS(=O)(=O)[O-] Phenanthrene-3,4-dihydrodiolsulfate conjugate c0115 C=Cc1ccccc1 Styrene c0116 CCc1ccccc1 Ethylbenzene c0546 Oc1ccc2c(ccc3ccccc32)c1O 1,2-Dihydroxyphenanthrene c0613 OCC=CCl trans-3-Chloro-2-propene-1-ol c0611 ClCC=CCl trans-1,3-Dichloropropene c0306 OC(=O)C/C(=C/C=C(/O)\C(=O)O)/C(=O)O trans,cis-5-Carboxymethyl-2-hydroxymuconate c0305 OC(=O)C/C(=C/C=C(/O)\C(=O)O)/C=O trans,cis-5-Carboxymethyl-2-hydroxymuconate semialdehyde c0266 C[C@H](O)c1ccccc1 (S)-1-Phenylethanol c0273 CCC1=CC=C[C@H](O)[C@@H]1O cis-2,3-Dihydroxy-2,3-dihydroethylbenzene c0307 OC(=O)CC(/C=C\C(=O)C(=O)O)C(=O)O cis-5-Carboxymethyl-2-oxohex-3-ene-1,6-dioate c0050 CC(=O)O Acetate c0036 CCOC(=O)C Ethyl acetate c0619 ClC=CC=O 3-Chloroallyl aldehyde c0594 NCCO Ethanolamine c0291 OC(=O)/C=C/1\OC(=O)C(=C1)Cl trans-2-Chlorodienelactone c0293 OC(=O)/C=C\1/OC(=O)C(=C1)Cl cis-2-Chlorodienelactone c0160 CC=O Acetaldehyde c0038 CCO Ethanol c0287 OC(=O)CC=O Malonate semialdehyde c0620 OOCC=CCl trans-3-Chloroacrylic acid c0099 OC(=O)CC(=O)/C=C\C(=O)O Maleylacetate c0146 OC(=O)/C=C\1/OC(=O)C=C1 trans-4-Carboxymethylenebut-2-en-4-olide c0432 O=C1CCCCCN1 epsilon-Caprolactam c0433 NCCCCCC(=O)O 6-Aminohexanoate c0342 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)/C(=C/c4ccccc4)/CC(=O)O E-Phenylitaconyl-CoA c0343 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)O)C(O)c4ccccc4 (Hydroxymethylphenyl)succinyl-CoA c0447 [O-]C(=O)C(=O)/C=C/c1ccccc1C(=O)[O-] trans-2'-Carboxybenzalpyruvate c0448 [O-]C(=O)c1ccccc1C=O 2-Carboxybenzaldehyde c0198 OC(=O)C(=O)/C=C/c1sc2ccccc2c1O trans-4-[2-(3-Hydroxy)-thionaphthenyl]-2-oxo-3-butenoate c0199 Oc1c(C=O)sc2ccccc12 3-Hydroxy-2-formylbenzothiophene c0563 CCCCCCCCCCCCOS(=O)(=O)[O-] Dodecyl sulfate c0564 CCCCCCCCCCCCO 1-Dodecanol c0565 CCCCCCCCCCCC=O Dodecanal c0301 Cc1ccc(cc1)S(=O)(=O)O Toluene-4-sulfonate c0302 OCc1ccc(cc1)S(=O)(=O)O 4-Sulfobenzyl alcohol c0126 Cc1ccc(O)c(O)c1 4-Methylcatechol c0566 CCCCCCCCCCCC(=O)[O-] Lauric acid c0125 Cc1cccc(O)c1O 3-Methylcatechol c0283 CC1=CC=C[C@H](O)[C@@H]1O Toluene-cis-1,2-dihydrodiol c0114 Cc1ccccc1 Toluene c0340 OC(=O)CC(Cc1ccccc1)C(=O)O Benzylsuccinate c0512 [O-]C(=O)c1ccccc1c2ccccc2C(=O)[O-] 2,2'-Diphenate c0513 OCc1ccccc1c2ccccc2CO 2,2'-Biphenyldimethanol c0064 OCC(CO)O[N+](=O)[O-] 2-Mononitroglycerol c0062 OCC(CO[N+](=O)[O-])O[N+](=O)[O-] 1,2-Dinitroglycerol c0281 Cc1ccccc1O 2-Hydroxytoluene c0063 OC(CO[N+](=O)[O-])CO[N+](=O)[O-] 1,3-Dinitroglycerol c0065 OCC(O)CO[N+](=O)[O-] 1-Mononitroglycerol c0282 Cc1cccc(O)c1 3-Hydroxytoluene c0237 CSC Dimethyl Sulfide c0236 CS(=O)C Dimethyl Sulfoxide c0278 OCc1ccccc1 Benzyl alcohol c0570 OS(=O)(=O)[S-] Thiosulfate c0571 OS(=O)(=O)SSS(=O)(=O)O Tetrathionate c0572 C[Si](O)(O)CO Hydroxymethylmethylsilanediol c0356 C[Si](C)(O)O Dimethylsilanediol c0560 [S-]C#N Thiocyanate c0568 [O-]C#N Cyanate c0692 CP(=O)(O)O Methylphosphonic acid c0562 O=C=S Carbonyl sulfide c0691 CP(=O)(C)O Dimethylphosphinic acid c0024 OC1CCCO1 2-Hydroxytetrahydrofuran c0019 C1CCOC1 Tetrahydrofuran c0327 Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl 2,3,5,6-Tetrachlorohydroquinone (TeCH) c0147 COC Dimethyl ether c0004 ClC(=C(Cl)Cl)Cl Tetrachloroethene c0410 CC1=CC(=O)C(CC(=O)O)C1(C)C 2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetate c0473 Oc1cccc(O)n1 2,6-Dihydroxypyridine c0469 CNCCCC(=O)c1ccc(O)nc1O 2,6-Dihydroxypseudooxynicotine c0477 CN1CCC=C1c2ccc(O)nc2O 2,6-Dihydroxy-N-methylmysosmine c0516 CC(C)(C)O tert-Butyl alcohol c0517 CC(C)(O)CO 2-Methyl-2-hydroxy-1-propanol c0183 OC(=O)c1cc(O)c(O)cc1C(=O)O 4,5-Dihydroxyphthalate c0184 OC(=O)c1ccc(cc1)C(=O)O Terephthalate c0185 O[C@@H]1C=C(C=C[C@@]1(O)C(=O)O)C(=O)O Terephthalate-1,2-cis-dihydrodiol c0425 OC(=O)CCC(=O)/C=C/C=C(\O)/C(=O)O 2-Hydroxy-6-keto-nona-2,4-dienedioate c0121 OC(=O)c1ccccc1 Benzoate c0423 OC(=O)CCc1cccc(O)c1O 3-(2,3-Dihydroxyphenyl)propionate c0272 OC(=O)Cc1ccc(O)c(O)c1 3,4-Dihydroxyphenylacetate c0552 [O-]C(=O)/C=C\C(=C\C(=O)[O-])\S(=O)(=O)[O-] 3-Sulfomuconate c0553 [O-]C(=O)CC1(OC(=O)C=C1)S(=O)(=O)[O-] 4-Sulfolactone c0511 O=C1C(=O)c2ccccc2c3ccccc13 9,10-Phenanthrenequinone c0547 OCC1OC(Oc2c(O)ccc3c2ccc4ccccc43)C(O)C(O)C1O 2-Hydroxy-1-phenanthryl-beta-D-glucopyranoside c0435 Oc1ccc2ccc3ccccc3c2c1O 3,4-Dihydroxyphenanthrene c0481 OC1(Oc2c(C=C1)ccc3ccccc23)C(=O)[O-] 2-Hydroxy-2H-benzo[h]chromene-2-carboxylate c0381 CC(C)C(=O)/C=C/C(=C(/O)\C(=O)O)/C(=O)O 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate c0427 Oc1ccc(cc1O)S(=O)(=O)[O-] 4-Sulfocatechol c0380 CC(C)c1ccc(C(=O)O)c(O)c1O 2,3-Dihydroxy-p-cumate c0163 Oc1nc(O)nc(O)n1 Cyanuric acid c0168 CCNc1nc(O)nc(O)n1 2,4-Dihydroxy-6-(N'-ethyl)amino-1,3,5-triazine c0247 OC(=O)/C=C\C=C(\O)/C(=O)O 2-Hydroxymuconate c0246 Oc1cccc(c1O)S(=O)(=O)O 3-Sulfocatechol c0322 Oc1ccc2cc(ccc2c1O)S(=O)(=O)O 1,2-Dihydroxynaphthalene-6-sulfonate c0129 Oc1ccc2ccccc2c1O 1,2-Dihydroxynaphthalene c0303 OS(=O)(=O)c1ccc(C=O)cc1 4-Sulfobenzaldehyde c0335 OC(=O)C1(O)Oc2ccccc2C=C1 2-Hydroxychromene-2-carboxylate c0523 CC(O)(C(=O)[O-])C(=O)[O-] 2-Hydroxy-2-methyl-1,3-dicarbonate c0304 OC(=O)c1ccc(cc1)S(=O)(=O)O 4-Sulfobenzoate c0521 CC(O)(CO)C(=O)[O-] 2,3-Dihydroxy-2-methyl propionate c0074 Cc1cc(O)c(/C=C/C(=O)C(=O)O)[nH]c1=O 3-Methyl-5-hydroxy-6-(3-carboxy-3-oxopropenyl)-1H-2-pyridon c0073 Cc1cc2c(O)c(O)ccc2[nH]c1=O 5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline c0252 CC1=CC=CC(O)C1(O)C(=O)O 1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate c0569 [S] Sulfide c0244 CC1=CC=CC(O)(C1O)C(=O)O 1,2-Dihydroxy-3-methylcyclohexa-3,5-dienecarboxylate c0311 OC(=O)CCC=O Succinic semialdehyde c0312 OC(=O)CCC(=O)O Succinate c0037 C1OC1c2ccccc2 Styrene oxide c0210 O=CCc1ccccc1 Phenylacetaldehyde c0441 Cc1c(NO)cc(NO)cc1[N+](=O)[O-] 2,4-Dihydroxylamino-6-nitrotoluene c0478 Cc1c(N)cc(NO)c(O)c1[N+](=O)[O-] 2-Amino-5-hydroxyl-4-hydroxylamino-6-nitrotoluene c0224 O[C@H]1C=CC=C(C=C)[C@H]1O Styrene cis-glycol c0442 Cc1c(NO)cc(N)cc1OON 4-Amino-2-hydroxylamino-6-nitrotoluene c0310 OC(CCC(=O)O)/C=C(/O)\C(=O)O 2,4-Dihydroxy-hept-trans-2-ene-1,7-dioate c0674 CC(=C)[C@@H]1CC[C@](C)(O)C(=O)C1 (1S,4R)-1-Hydroxy-2-oxolimonene c0400 OC(=O)/C(=C\C=C\1/C(=O)Cc2ccccc12)/O 2-Hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene) but-2-enoic acid c0673 CC(=C)[C@@H]1CC[C@](C)(O)[C@@H](O)C1 (1S,2S,4R)-Limonene-1,2-diol c0393 OC(=O)/C(=C\C=C\1/Cc2ccccc2C1=O)/O 2-Hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene) but-2-enoic acid c0676 CC(=C)[C@H](CCC(=O)C)CC(=O)[O-] (3R)-3-Isopropenyl-6-oxoheptanoate c0275 CCC(=O)C=CC=C(O)C(=O)O 2-Hydroxy-6-oxoocta-2,4-dienoate c0117 CC(=O)c1ccccc1 Acetophenone c0274 CCc1cccc(O)c1O 2,3-Dihydroxyethylbenzene c0391 Oc1cccc2C(=O)c3ccccc3c21 4-Hydroxy-9-fluorenone c0197 OC(=O)C(=O)/C=C\c1sc2ccccc2c1O cis-4-[2-(3-Hydroxy)-thionaphthenyl]-2-oxo-3-butenoate c0196 Oc1ccc2sc3ccccc3c2c1O 1,2-Dihydroxydibenzothiophene c0420 Oc1c(O)c(ccc1Cl)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl 2,3-Dihydroxy DDT c0421 OC(=O)/C(=C(\Cl)/C=C/C(=O)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl)/O 6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8,8-tetrachloroocta-2E,4E-dienoate c0232 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4C(O)CCCC4=O 6-Oxo-2-hydroxycyclohexane-1-carboxyl-CoA c0231 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4C(O)CCCC4O 2,6-Dihydroxycyclohexane-1-carboxyl-CoA c0154 O[C@H](C(=O)O)c1ccccc1 (S)-Mandelate c0472 CNCCCC(=O)c1ccc(O)nc1 6-Hydroxypseudooxynicotine c0179 Oc1cccc(c1O)c2ccc(Cl)cc2 2,3-Dihydroxy-4'-chlorobiphenyl c0180 O/C(=C\C=C/C(=O)c1ccc(Cl)cc1)/C(=O)[O-] 2-Hydroxy-6-oxo-6-(4'-chlorophenyl)-hexa-2,4-dienoate c0471 CN1CCC[C@@H]1c2ccc(O)nc2 (S)-6-Hydroxynicotine c0374 OC(=O)/C(=C/C=C/C(=O)c1ccccc1)/O 2-Hydroxy-6-oxo-6-phenylhexa-2,4-dienoate c0373 Oc1cccc(c1O)c2ccccc2 2,3-Dihydroxybiphenyl c0192 OC(=O)C(=CC(=CC=O)C(=O)O)O 2-Hydroxy-4-carboxymuconate semialdehyde c0043 OC(=O)c1ccccc1O Salicylate c0097 Oc1ccccc1O Catechol c0056 OC(=O)c1cccc(O)c1O 2,3-Dihydroxybenzoate c0687 Clc1cccc(Cl)c1Cl 1,2,3-Trichlorobenzene c0522 ClC1C=C(Cl)C(Cl)C=C1Cl 1,3(R),4,6(R)-Tetrachloro-1,4-cyclohexadiene c0191 OC(=O)/C=C\C(=C\C(=O)O)\C(=O)O 3-Carboxy-cis,cis-muconate c0468 CN1CCCC1c2cccnc2 (RS)-Nicotine c0079 OCC1CO1 (RS)-3-Hydroxy-1,2-epoxypropane c0172 Nc1nc(O)nc(O)n1 2,4-Dihydroxy-6-amino-1,3,5-triazine c0027 OC1CC(=CC(=O)C1)O Dihydrophloroglucinol c0028 CC(=O)CC(O)CC(=O)O 3-Hydroxy-5-oxohexanoate c0076 Cc1cc2C(O)C(O)C=Cc2[nH]c1=O 5,6-Dihydrodiol-3-methyl-2-oxo-1,2-dihydroquinoline c0078 OCC(O)CCl (RS)-3-Chloro-1,2-propanediol c0397 O=C1CCc2ccccc2O1 3,4-Dihydrocoumarin c0398 OC(=O)CCc1ccccc1O 3-(2-Hydroxyphenyl) propionate c0077 ClCC1CO1 (RS)-3-Chloro-1,2-epoxypropane c0085 CCOP(=S)(O)OCC Diethylthiophosphoric acid c0087 CCOP(=O)(O)OCC Diethylphosphoric acid c0625 OCC(O)CBr (RS)-3-Bromo-1,2-propanediol c0220 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCC(=O)O 3-Hydroxypimeloyl-CoA c0219 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCC(=O)O 2,3-Didehydro-pimeloyl-CoA c0018 OC(CCl)CCl 1,3-Dichloro-2-propanol c0080 ClC[C@H]1CO1 (R)-3-Chloro-1,2-epoxypropane c0624 BrCC1CO1 (RS)-3-Bromo-1,2-epoxypropane c0153 O[C@@H](C(=O)O)c1ccccc1 (R)-Mandelate c0672 CC(=C)[C@@H]1CCC2(C)OC2C1 (4R)-Limonene-1,2-epoxide c0685 CC(=C)[C@@H]1CCC(=CC1)C (+)-(4R)-Limonene c0636 Nc1cc(Cl)cc(Cl)c1 3,5-Dichloroaniline c0638 OC(=O)C[N]C(=O)[N]c1cc(Cl)cc(Cl)c1 (3,5-Dichlorophenylurea)acetate c0678 CC(=C)[C@H](CCC(=O)C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(C)(C(O)C1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23 (3R)-3-Isopropenyl -6-oxoheptanoyl-CoA c0637 Clc1cc(Cl)cc(c1)N2C(=O)CNC2=O 3,5-Dichlorophenylcarboximide c0289 Oc1ccc(Cl)cc1Cl 2,4-Dichlorophenol c0470 CN1CCC[C@H]1c2ccc(O)nc2 (R)-6-Hydroxynicotine c0288 OC(=O)COc1ccc(Cl)cc1Cl 2,4-Dichlorophenoxyacetic acid c0082 OC[C@@H]1CO1 (R)-3-Hydroxy-1,2-epoxypropane c0294 OC(=O)COc1ccc(Cl)cc1 4-Chlorophenoxyacetate c0265 Oc1cccc(O)c1 Resorcinol c0329 Oc1c(Cl)cccc1Cl 2,6-Dichlorophenol (2,6-DCP) c0081 OC[C@@H](O)CCl (R)-3-Chloro-1,2-propanediol c0290 Oc1cc(Cl)cc(Cl)c1O 3,5-Dichlorocatechol c0159 CC(=O)C(=O)O Pyruvate c0026 Oc1cc(O)cc(O)c1 Phloroglucinol c0200 Cc1ccc(CO)cc1 p-Methylbenzyl alcohol c0490 [O-]C(=O)CCC(=O)C(Cl)C(=O)[O-] 2-Chloro-3-oxoadipate c0083 Cc1ccc(C)cc1 p-Xylene c0489 [O-]C(=O)C(Cl)C(=O)/C=C(/Cl)\C(=O)[O-] 2,5-Dichloro-4-oxohex-2-enedioate c0203 CC1=C[C@H](O)[C@](O)(C=C1)C(=O)O 4-Methylcyclohexa-3,5-diene-1,2-cis-diol-1-carboxylic acid c0233 ClCCl Dichloromethane c0599 CCl Methyl chloride c0202 Cc1ccc(cc1)C(=O)O p-Toluate c0201 Cc1ccc(C=O)cc1 p-Tolualdehyde c0068 CC1CO1 Propylene oxide c0069 CC(=O)CC(=O)O Acetoacetate c0098 OC(=O)CC(=O)/C=C(/Cl)\C(=O)O 2-Chloromaleylacetate c0067 CC=C Propylene c0363 CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23 Propanoyl-CoA c0365 Oc1cc(O)c(Cl)cc1O 5-Chloro-1,2,4-trihydroxybenzene c0544 Oc1ccc(O)c(Cl)c1 Chlorohydroquinone c0277 CCC(=O)O Propanoate c0005 OCCCl 2-Chloroethanol c0001 ClCCCl 1,2-Dichloroethane c0207 CCC=O Propanal c0414 Oc1c(O)c(ccc1Cl)C(=C(Cl)Cl)c2ccc(Cl)cc2 1,1-Dichloro-2-(dihydroxy-4'-chorophenyl)-2-(4'-chlorophenyl)ethylene c0415 OC(=O)/C(=C(\Cl)/C=C/C(=O)C(C(Cl)Cl)c1ccc(Cl)cc1)/O 6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7-trienoate c0590 Oc1c(O)c(Cl)ccc1Cl 3,6-Dichlorocatechol c0086 Oc1ccc(cc1)[N+](=O)[O-] p-Nitrophenol c0261 O=C1C=CC(=O)C=C1 p-Benzoquinone c0263 Oc1ccc(cc1O)[N+](=O)[O-] 4-Nitrocatechol c0592 OC1C(O)C(=CC=C1Cl)Cl 3,6-Dichloro-cis-1,2-dihydroxycyclohexa-3,5-diene c0629 CC1(C)C2CC1C(=C)C(O)C2 Pinocarveol c0631 CC1(C)C2CC1C(=C)C(=O)C2 Pinocarvone c0292 OC(=O)/C=C(/Cl)\C=C(\Cl)/C(=O)O 2,4-Dichloro-cis,cis-muconate c0591 [O-]C(=O)/C(=C\C=C(\Cl)/C(=O)[O-])/Cl 2,5-Dichloro-cis,cis-muconate c0628 CC(=C)C1CC=C(C)C(O)C1 Carveol c0218 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC(=O)O Pimeloyl-CoA c0182 O[C@H]1C=C(C(=O)O)C(=C[C@H]1O)C(=O)O Phthalate-4,5-cis-dihydrodiol c0181 OC(=O)c1ccccc1C(=O)O Phthalate c0430 ClC=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 1-Chloro-2,2-bis(4'-chlorophenyl)ethylene (DDMU) c0422 OC(=O)CCc1ccccc1 3-Phenylpropionate c0424 OC1C=CC=C(CCC(=O)O)C1O cis-3-(3-Carboxyethyl)-3,5-cyclohexadiene-1,2-diol c0190 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccc(Cl)cc4 4-Chlorobenzoyl-CoA c0189 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccc(Cl)cc4Cl 2,4-Dichlorobenzoyl-CoA c0130 OP(=O)(O)Oc1ccccc1 Phenylphosphate c0188 OC(=O)c1ccc(Cl)cc1Cl 2,4-Dichlorobenzoate c0105 Clc1ccccc1 Chlorobenzene c0093 CC(=O)O[Hg]c1ccccc1 Phenylmercury acetate c0096 [Hg+2] Mercury (II) c0211 OC(=O)Cc1ccccc1 Phenylacetate c0582 CCCC[Sn+2]CC(O)CC beta-Hydroxybutylbutyltin c0581 CCCC[Sn+2]CCCC Dibutyltin (DBT) c0648 NC(=O)Cc1ccccc1 Phenylacetamide c0479 Oc1cc(Br)c(O)c(Br)c1 2,6-Dibromohydroquinone c0223 OC(=O)Cc1ccccc1O 2-Hydroxyphenylacetate c0533 Oc1c(Br)cccc1Br 2,6-Dibromophenol c0509 Oc1c(Br)cc(cc1Br)C(=O)[O-] 3,5-Dibromo-4-hydroxybenzoate c0508 NC(=O)c1cc(Br)c(O)c(Br)c1 3,5-Dibromo-4-hydroxybenzamide c0507 [O-]C(=O)CC(=O)/C=C(/Br)\C(=O)[O-] 2-Bromomaleylacetate c0058 O=S1(=O)c2ccccc2c3ccccc31 Dibenzothiophene-5,5-dioxide c0057 O=s1c2ccccc2c3ccccc13 Dibenzothiophene-5-oxide c0128 Oc1ccccc1 Phenol c0118 c1ccc2c(c1)sc3ccccc32 Dibenzothiophene c0133 OC1C=Cc2sc3ccccc3c2C1O cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene c0535 [O-]S(=O)(=O)Oc1cccc2c1ccc3ccccc32 1-Phenanthrylsulfate c0426 O1c2ccccc2Oc3ccccc13 Dibenzo-p-dioxin c0538 [O-]S(=O)(=O)Oc1ccc2ccc3ccccc3c2c1 3-Phenanthrylsulfate c0039 c1ccc2c(c1)oc3ccccc32 Dibenzofuran c0529 [O-]S(=O)(=O)Oc1cc2ccccc2c3ccccc13 9-Phenanthrylsulfate c0456 Cc1c(N)cc(N)cc1[N+](=O)[O-] 2,4-Diamino-6-nitrotoluene c0525 Oc1ccc2c(ccc3ccccc32)c1 2-Phenanthrol c0537 [O-]S(=O)(=O)Oc1ccc2c(ccc3ccccc32)c1 2-Phenanthrylsulfate c0493 Oc1cccc2ccc3ccccc3c12 4-Phenanthrol c0539 [O-]S(=O)(=O)Oc1cccc2ccc3ccccc3c12 4-Phenanthrylsulfate c0483 Cc1c(N)cc(N)cc1NO 2,4-Diamino-6-hydroxylaminotoluene c0531 OC1C(O)C(Oc2cc3ccccc3c4ccccc24)OC(C1O)C(=O)[O-] 9-Phenanthryl-beta-D-glucuronide c0498 OCC1OC(Oc2cccc3c2ccc4ccccc43)C(O)C(O)C1O 1-Phenanthryl-beta-D-glucopyranoside c0496 OCC1OC(Oc2cc3ccccc3c4ccccc24)C(O)C(O)C1O 9-Phenanthryl-beta-D-glucopyranoside c0451 COc1cccc2c1ccc3ccccc32 1-Methoxyphenanthrene c0457 CC(=O)Nc1cc(N)c(C)c(c1)[N+](=O)[O-] 4-Acetamido-2-amino-6-nitrotoluene c0412 C/C(=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)/C(C)(C)\C=C\C(=O)O delta2,5-3,4,4-Trimethylpimelyl-CoA c0140 ClC1C=CC(Cl)C(Cl)C1Cl delta-3,4,5,6-Tetrachlorocyclohexene c0142 c1ccccc1 Benzene c0452 O1[C@H]2[C@@H]1c3ccccc3c4ccccc24 Phenanthrene-9,10-oxide c0167 CCNc1nc(N)nc(O)n1 Deisopropylhydroxyatrazine c0170 Nc1nc(N)nc(Cl)n1 Deisopropyldeethylatrazine c0171 Nc1nc(N)nc(O)n1 2-Hydroxy-4,6-diamino-1,3,5-triazine c0492 O1C2C=Cc3ccc4ccccc4c3C12 Phenanthrene-3,4-oxide c0173 Nc1nc(O)nc(Cl)n1 2-Chloro-4-hydroxy-6-amino-1,3,5-triazine c0166 CCNc1nc(N)nc(Cl)n1 Deisopropylatrazine c0449 O1[C@@H]2C=Cc3c(ccc4ccccc34)[C@H]12 Phenanthrene-1,2-oxide c0169 CC(C)Nc1nc(N)nc(Cl)n1 Deethylatrazine c0690 NC1CCCCC1 Cyclohexylamine c0689 [O-]S(=O)(=O)NC1CCCCC1 Cyclohexylsulfamate c0195 O=C1CCCCC1 Cyclohexanone c0216 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4CCCCC4O 2-Hydroxycyclohexane-1-carboxyl-CoA c0215 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4 Cyclohex-1-ene-1-carboxyl-CoA c0212 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4=CCCC=C4 Cyclohex-1,5-diene-1-carboxyl-CoA c0230 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4O 6-Hydroxycyclohex-1-ene-1-carboxyl-CoA c0213 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4C=CCC=C4 Cyclohex-2,5-diene-1-carboxyl-CoA c0431 c1ccc2c(c1)ccc3ccccc32 Phenanthrene c0434 O[C@H]1C=Cc2ccc3ccccc3c2[C@H]1O cis-3,4-Dihydroxy-3,4-dihydrophenanthrene c0214 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4=CCC=CC4 Cyclohex-1,4-diene-1-carboxyl-CoA c0059 O=C1CCCCCO1 1-Oxa-2-oxocycloheptane c0686 CC(=C)C(CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(C)(C(O)C1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC4OC(C)(C(O)C4OP(=O)([O-])[O-])n5cnc6c(N)ncnc56 3-Isopropenylpimelyl-CoA c0677 CC(=C)C1CCC(=CC1)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC2OC(C)(C(O)C2OP(=O)([O-])[O-])n3cnc4c(N)ncnc34 Perillyl-CoA c0666 CC(=C)C1CCC(=CC1)C=O Perillyl aldehyde c0667 CC(=C)C1CCC(=CC1)C(=O)O Perillic acid c0665 CC(=C)C1CCC(=CC1)CO Perillyl alcohol c0175 OC1CCCCC1 Cyclohexanol c0164 NC(=O)NC(=O)N Biuret c0052 OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-] Pentaerythritol trinitrate c0053 OCC(CO)(CO[N+](=O)[O-])CO[N+](=O)[O-] Pentaerythritol dinitrate c0051 [O-][N+](=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-] Pentaerythritol tetranitrate c0597 NC#N Cyanamide c0023 CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23 Butyryl-CoA c0326 Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl Pentachlorophenol c0375 CC(C)c1ccc(C)cc1 p-Cymene c0376 CC(C)c1ccc(CO)cc1 p-Cumic alcohol c0378 CC(C)c1ccc(cc1)C(=O)O p-Cumate c0377 CC(C)c1ccc(C=O)cc1 p-Cumic aldehyde c0309 OC(=O)CCC=CC(=O)C(=O)O cis-2-Oxohept-3-ene-1,7-dioate c0379 CC(C)C1=CC=C([C@@H](O)[C@H]1O)C(=O)O cis-2,3-Dihydroxy-2,3-dihydro-p-cumate c0084 CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-] Parathion c0088 CCOP(=O)(OCC)Oc1ccc(cc1)[N+](=O)[O-] Paraoxon c0682 CC(C)C(=C)CC=C(C)C(=O)O cis-2-Methyl-5-isopropylhexa-2,5-dienoic acid c0684 CC(C)C(=C)CC(=O)O 3-Isopropylbut-3-enoic acid c0680 CC(C)C(=C)CC=C(C)C=O cis-2-Methyl-5-isopropylhexa-2,5-dienal c0089 CCOP(=S)(OCC)Oc1ccc(N)cc1 Aminoparathion c0101 CC(O)CC(=O)C(=O)O 4-Hydroxy-2-oxovalerate c0090 Nc1ccc(O)cc1 p-Aminophenol c0102 OC(=O)/C(=C\C=C)/O cis-2-Hydroxypenta-2,4-dienoate c0437 Oc1c(C=O)ccc2ccccc12 1-Hydroxy-2-naphthaldehyde c0436 Oc1c(/C=C/C(=O)C(=O)[O-])ccc2ccccc12 cis-4-(1'-Hydroxynaphth-2'-yl)-2-oxobut-3-enoate c0249 Cc1ccccc1CO 2-Methylbenzyl alcohol c0248 Cc1ccccc1C o-Xylene c0042 OC(=O)C(=O)CC=C 2-Oxopent-4-enoate c0334 O[C@H]1C=Cc2ccccc2[C@H]1O cis-1,2-Dihydroxy-1,2-dihydronaphthalene c0416 OC(=O)C(=C(Cl)Cl)c1ccc(Cl)cc1 2-(4'-Chlorophenyl)-3,3-dichloropropenoate c0103 OC(=O)c1ccc(Cl)cc1 4-Chlorobenzoate c0206 CCC(O)CC(=O)C(=O)O 4-Hydroxy-2-oxohexanoate c0280 O[C@H]1C=CC=C[C@]1(O)C(=O)O cis-1,6-Dihydroxy-2,4-cyclohexadiene-1-carboxylic acid c0205 C/C=C/CC(=O)C(=O)O 2-Oxohex-trans-4-enoate c0123 OC(=O)CCCCC(=O)O Adipate c0178 O[C@H]1C=CC=C([C@H]1O)c2ccc(Cl)cc2 cis-2,3-Dihydro-2,3-dihydroxy-4'-chlorobiphenyl c0112 OC(=O)CCCCC=O 6-Oxohexanoate c0411 CC1=CC(=O)C(CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34)C1(C)C 2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl-CoA c0372 OC1C=CC=C(C1O)c2ccccc2 cis-2,3-Dihydro-2,3-dihydroxybiphenyl c0360 CCC(=O)C(=O)O 2-Oxobutanoate c0100 OC(=O)CCC(=O)CC(=O)O 3-Oxoadipate c0013 OCCCCCC(=O)O 6-Hydroxyhexanoate c0143 O[C@H]1C=CC=C[C@H]1O cis-Dihydrobenzenediol c0617 OCC=CCl cis-3-Chloro-2-propene-1-ol c0612 ClCC=CCl cis-1,3-Dichloropropene c0605 O=C1OC2CC3CC(C2)CC1C3 4-Oxahomoadamantan-5-one c0155 Cc1cc(O)cc(O)c1 Orcinol c0251 Cc1ccccc1C(=O)O o-Methylbenzoate c0586 [O-]C(=O)/C=C\C=C/C(=O)[O-] cis,cis-Muconate c0284 CC(=O)/C=C\C=C(\O)/C(=O)O cis,cis-2-Hydroxy-6-oxohept-2,4-dienoate c0048 CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23 Octanoyl-CoA c0045 CCCCCCCCO 1-Octanol c0046 CCCCCCCC=O 1-Octanal c0047 CCCCCCCC(=O)O Octanoate c0608 CCCCCCCCOO Octane hydroperoxide c0286 OC(=O)/C=C\Cl cis-3-Chloroacrylic Acid c0308 OC(=O)C/C=C/C=C(/O)\C(=O)O 2-Hydroxyhepta-trans,trans-2,4-diene-1,7-dioate c0578 C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1 Octamethylcyclotetrasiloxane c0299 OC(=O)/C=C/1\OC(=O)C=C1 cis-4-Carboxymethylenebut-2-en-4-olide c0044 CCCCCCCC n-Octane c0351 CC(Nc1ccc(CC(O)C(O)C(O)C(O)O[C@H]2O[C@H](COP(=O)(O)OC(CCC(=O)O)C(=O)O)[C@@H](O)[C@H]2O)cc1)C3C(C)Nc4nc(N)[nH]c(=O)c4N3C 5-Methyl-5,6,7,8-tetrahydromethanopterin c0350 CC1C2C(C)Nc3c(nc(N)[nH]c3=O)N2CN1c4ccc(CC(O)C(O)C(O)C(O)O[C@H]5O[C@H](COP(=O)(O)OC(CCC(=O)O)C(=O)O)[C@@H](O)[C@H]5O)cc4 N5,N10-methylenetetrahydromethanopterin c0385 OC(=O)Cc1ccc(Cl)cc1 4-Chlorophenylacetate c0417 CC(=O)c1ccc(Cl)cc1 4-Chloroacetophenone c0349 CC1C2C(C)Nc3nc(N)[nH]c(=O)c3[N+]2=CN1c4ccc(CC(O)C(O)C(O)C(O)O[C@H]5O[C@H](COP(=O)(O)OC(CCC(=O)O)C(=O)O)[C@@H](O)[C@H]5O)cc4 N5,N10-methenyltetrahydromethanopterin c0295 Oc1ccc(Cl)cc1 4-Chlorophenol c0315 ONc1ccccc1 Hydroxylaminobenzene c0314 O=Nc1ccccc1 Nitrosobenzene c0296 Oc1ccc(Cl)cc1O 4-Chlorocatechol c0555 CC(C)[N+](=O)[O-] 2-Nitropropane c0556 CC(=O)C Acetone c0061 [O-][N+](=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-] Nitroglycerin (NG) c0653 CC(C)N(C(=O)CCl)c1ccccc1 2-Chloro-N-isopropylacetanilide c0654 CC(C)N(C(=O)C)c1ccccc1 N-Isopropylacetanilide c0659 CC(C)NC(=O)CCl 2-Chloro-N-isopropylacetamide c0107 OC(=O)/C(=C\C=C\C=O)/O 2-Hydroxymuconic semialdehyde c0300 OC(=O)/C(=C\C=C(\Cl)/C=O)/O 5-Chloro-2-hydroxymuconic semialdehyde c0174 Oc1nc(O)nc(Cl)n1 2-Chloro-4,6-dihydroxy-1,3,5-triazine c0313 [O-][N+](=O)c1ccccc1 Nitrobenzene c0557 [O-]C(=O)CN(CC(=O)[O-])CC(=O)[O-] Nitrilotriacetate c0558 [O-]C(=O)CNCC(=O)[O-] Iminodiacetate c0595 CClClCl Chloroform c0003 ClCC=O Chloroacetaldehyde c0144 Oc1cccc(Cl)c1O 3-Chlorocatechol c0138 O[C@H]1C=CC=C(Cl)[C@H]1O 3-Chloro-cis-1,2-dihydroxycyclohexa-3,5-diene c0145 OC(=O)/C=C\C=C(\Cl)/C(=O)O 2-Chloro-cis,cis-muconate c0656 CC(C)N Isopropylamine c0297 OC(=O)/C=C\C(=C/C(=O)O)\Cl 3-Chloro-cis,cis-muconate c0298 C=C1OC(=O)C=C1 4-Methylenebut-2-en-4-olide c0655 CC(C)Nc1ccccc1 N-Isopropylaniline c0657 CC(=O)Nc1ccccc1 Acetanilide c0499 ClCC(c1ccc(Cl)cc1)c2ccc(Cl)cc2 1-Chloro-2,2-bis(4'-chlorophenyl)ethane (DDMS) c0339 CC(Nc1ccc(CC(O)C(O)C(O)C(O)O[C@H]2O[C@H](COP(=O)(O)OC(CCC(=O)O)C(=O)O)[C@@H](O)[C@H]2O)cc1)C3C(C)Nc4nc(N)[nH]c(=O)c4N3C=O N5-Formyl-5,6,7,8-tetrahydromethanopterin c0320 OS(=O)(=O)c1cccc2ccccc12 Naphthalene-1-sulfonate c0177 Clc1ccc(cc1)c2ccccc2 4-Chlorobiphenyl c0321 OS(=O)(=O)c1ccc2ccccc2c1 Naphthalene-2-sulfonate c0319 OS(=O)(=O)c1ccc2cc(ccc2c1)S(=O)(=O)O Naphthalene-2,6-disulfonate c0317 OS(=O)(=O)c1ccc2c(cccc2c1)S(=O)(=O)O Naphthalene-1,6-disulfonate c0333 c1ccc2ccccc2c1 Naphthalene c0632 CC1(C)C2CC1C(=CC2)C=O Myrtenal c0630 CC1(C)C2CC1C(=CC2)CO Myrtenol c0633 CC1(C)C2CC1C(=CC2)C(=O)O Myrtenic Acid c0240 Cc1cccc(C)c1 m-Xylene c0241 Cc1cccc(CO)c1 3-Methylbenzyl alcohol c0355 [O-]C(=O)c1ccccc1Cl 2-Chlorobenzoate c0243 Cc1cccc(c1)C(=O)O m-Methylbenzoate c0353 CSCCS(=O)(=O)O Methyl-coenzyme M c0418 Clc1ccc(C=O)cc1 4-Chlorobenzaldehyde c0515 COC(C)(C)C Methyl tert-butyl ether c0575 OC[Si](O)(O)O Hydroxymethylsilanetriol c0071 Cc1cc2ccccc2[nH]c1=O 3-Methyl-2-oxo-1,2-dihydroquinoline c0070 Cc1cnc2ccccc2c1 3-Methylquinoline c0007 OC(=O)CCl Chloroacetic acid c0693 OP(=O)(O)O Phosphate c0072 Cc1cc2cc(O)ccc2[nH]c1=O 6-Hydroxy-3-methyl-2-oxo-1,2-dihydroquinoline c0092 C[Hg]Cl Methylmercury chloride c0518 CC(C)(O)C(=O)[O-] 2-Hydroxyisobutyrate c0075 Cc1cc(O)c(O)nc1O 2,5,6-Trihydroxy-3-methylpyridine c0011 OC(O)C(Cl)(Cl)Cl Chloral hydrate c0354 CF Methyl fluoride c0020 CCC(=O)C Methyl ethyl ketone c0627 CC(=C)C1CC=C(C)C(=O)C1 Carvone c0668 CC1CCC(CC1=O)C(=C)C Dihydrocarvone c0386 CC(=O)/C=C\C(=O)O cis-Acetylacrylate c0550 Nc1ccc(cc1)C(=O)[O-] 4-Aminobenzoate c0548 [O-]C(=O)c1ccc(N=Nc2ccc(cc2)S(=O)(=O)[O-])cc1 4-Carboxy-4'-sulfoazobenzene c0095 C Methane c0369 [C+]#[O-2] Carbon Monoxide c0486 CClClClCl Carbon Tetrachloride c0209 CC1(CC(=O)O)OC(=O)C=C1 4-Methylmuconolactone c0208 C/C(=C/C(=O)O)/C=C\C(=O)O 3-Methyl-cis,cis-hexadienedioate c0204 C/C(=C/C=C(/O)\C(=O)O)/C=O 2-Hydroxy-5-methyl-cis,cis-muconic semialdehyde c0250 Cc1ccccc1C=O 2-Methylbenzaldehyde c0242 Cc1cccc(C=O)c1 3-Methylbenzaldehyde c0474 CNCCCC(=O)O 4-Methylaminobutyrate c0137 CN Methylamine c0561 S=C=S Carbon disulfide c0338 OC(=O)CCC(C(CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)NCCc1ccc(OCc2coc(CNC=O)c2)cc1)C(=O)O)C(=O)O)C(=O)O)C(=O)O Formylmethanofuran c0370 COc1ccc(cc1)C(=O)O 4-Methoxybenzoate c0445 Nc1ccccc1c2cccc(O)c2O 2'-Aminobiphenyl-2,3-diol c0444 c1ccc2c(c1)[nH]c3ccccc32 Carbazole c0407 CC1(C)C2CCC1(C)C(=O)C2 (+)-Camphor c0035 CCCC(=O)O Butyrate c0033 O=C1CCCO1 Butyrolactone c0094 CSCC[C@H](N)C(=O)O Methionine c0132 CO Methanol c0584 CCCC(O)[Sn] beta-Hydroxybutyltin c0583 CCCC[Sn+3] Butyltin (MBT) c0347 CS(=O)(=O)O Methanesulfonic acid c0387 [Hg] Mercury c0480 Oc1c(Br)cc(C#N)cc1Br Bromoxynil c0503 Clc1ccc(Cc2ccc(Cl)cc2)cc1 bis(4'-Chlorophenyl)methane (DDM) c0234 N[C@@H](Cc1ccc(O)cc1)C(=O)O L-Tyrosine c0235 OC(=O)C(=O)Cc1ccc(O)cc1 4-Hydroxyphenylpyruvate c0413 C[C@@H](O)[C@H](N)C(=O)O L-Threonine c0152 C[C@H](O)C(=O)O L-Lactate c0502 [O-]C(=O)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 bis(4'-Chlorophenyl)acetate (DDA) c0504 Clc1ccc(cc1)C(=O)c2ccc(Cl)cc2 4,4'-Dichlorobenzophenone (DBP) c0626 CC(=C)C1CCC(=CC1)C Limonene c0670 CC(=C)C1CCC(=CC1O)C Isopiperitenol c0371 c1ccc(cc1)c2ccccc2 Biphenyl c0585 [Sn] Tin c0669 CC1=CCC(CC1)C(C)(C)O alpha-Terpineol c0567 CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23 Lauroyl-CoA c0139 ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl beta-1,2,3,4,5,6-Hexachlorocyclohexane c0341 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)O)Cc4ccccc4 Benzylsuccinyl-CoA c0151 CC(O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23 Lactoyl-CoA c0221 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC(=O)O 3-Ketopimeloyl-CoA c0279 O=Cc1ccccc1 Benzaldehyde c0217 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4CCCCC4=O 2-Ketocyclohexane-1-carboxyl-CoA c0268 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)c4ccccc4 Benzoyl acetyl-CoA c0671 CC(=C)C1CCC(=CC1=O)C Isopiperitenone c0267 OC(=O)CC(=O)c1ccccc1 Benzoyl acetate c0403 O=C1Cc2ccccc2CO1 3-Isochromanone c0367 N#Cc1ccccc1 Benzonitrile c0368 NC(=O)c1ccccc1 Benzamide c0635 CC(C)[N]C(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2 Iprodione c0396 OC1CC(=O)c2ccccc12 3-Hydroxy-1-indanone c0002 CCNc1nc(Cl)nc(NC(C)C)n1 Atrazine c0524 [O-]C(=O)C[As](=O)([O-])[O-] Arsonoacetate c0532 o1[as]2o[as]3o[as]1o[as](o2)o3 Arsenite c0540 [O][As](=O)([O])[O] Arsenate c0316 Nc1ccccc1O 2-Aminophenol c0318 N/C(=C/C=C\C=O)/C(=O)O 2-Aminomuconic semialdehyde c0186 OC(=O)c1ccc(O)cc1C(=O)O 4-Hydroxyphthalate c0549 CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1OC(C(O)C1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4=C(N)CCC(=O)C4 2-Amino-5-oxo-cyclohex-1-enecarboxy-CoA c0554 O=C1CCC(=O)CC1 1,4-Cyclohexanedione c0271 OC(=O)Cc1ccc(O)cc1 4-Hydroxyphenylacetate c0443 Cc1c(N=O)cc(N)cc1[N+](=O)[O-] 4-Amino-2-nitroso-6-nitrotoluene c0462 Cc1c(N)cc(cc1N)[N+](=O)[O-] 2,6-Diamino-4-nitrotoluene c0464 Cc1ccc(cc1N)[N+](=O)[O-] 2-Amino-4-nitrotoluene c0352 NC1(CC1)C(=O)O 1-Aminocyclopropane-1-carboxylate c0446 Nc1ccccc1C(=O)/C=C/C=C(\O)/C(=O)O 2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate c0346 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)c4ccccc4N 2-Aminobenzoyl-CoA c0382 CC(C)C(=O)/C=C/C=C(\O)/C(=O)O 2-Hydroxy-6-oxo-7-methylocta-2,4-dienoate c0345 Nc1ccccc1C(=O)O 2-Aminobenzoate c0029 CC(=O)CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23 3-Hydroxy-5-oxohexanoyl-CoA c0551 Nc1ccc(cc1)S(=O)(=O)[O-] 4-Aminobenzenesulfonate c0245 Nc1ccccc1S(=O)(=O)O 2-Aminobenzenesulfonate c0679 CC12OC2CC3CC1C3(C)C alpha-Pinene oxide c0634 CC1=CCC2CC1C2(C)C alpha-Pinene c0438 Oc1c(ccc2ccccc12)C(=O)[O-] 1-Hydroxy-2-naphthoate c0344 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O Succinyl-CoA c0604 O=C1C2CC3CC(C2)CC1C3 Adamantanone c0150 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C=C Acrylyl-CoA c0148 C=CC#N Acrylonitrile c0461 Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])N(=Nc2cc([N+](=O)[O-])c(C)c(c2)[N+](=O)[O-])O 2,4',6,6'-Tetranitro-4,2'-azoxytoluene c0149 NC(=O)C=C Acrylamide c0460 Cc1c(N=N(O)c2cc(cc([N+](=O)[O-])c2C)[N+](=O)[O-])cc(cc1[N+](=O)[O-])[N+](=O)[O-] 4,4',6,6'-Tetranitro-2,2'-azoxytoluene c0458 Cc1c(cc(N=N(O)c2cc([N+](=O)[O-])c(C)c(c2)[N+](=O)[O-])cc1[N+](=O)[O-])[N+](=O)[O-] 2,2',6,6'-Tetranitro-4,4'-azoxytoluene c0049 CC(=O)OP(=O)(O)O Acetyl phosphate c0526 C#C Acetylene c0519 CC(C)O 2-Propanol c0520 CC(=C)C(=O)[O-] Methacrylate c0276 OCC(=O)c1ccccc1 2-Hydroxyacetophenone c0658 CC(=O)N Acetamide c0034 Cl/C=C/Cl trans-1,2-Dichloroethene c0348 OS(=O)O Sulfurous acid c0383 CC(C)C(=O)O Isobutyrate c0660 [O-]C(=O)CCNC(=O)[O-] N-Carboxy-beta-alanine c0661 CC(C)[N]C(=O)[O-] N-Isopropylcarbamate c0777 NC(=O)NC(=O)O Allophanate c0260 CCNc1nc(NC(C)C)nc(SC)n1 Ametryn c0726 OC(=O)c1cccc2C=CC(O)(Oc12)C(=O)O 2-Carboxy-2-hydroxy-8-carboxychromene c0724 O[C@H]1C=Cc2cccc(C(=O)O)c2[C@H]1O cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene c0706 OCc1ccc2C=C[C@H](O)[C@H](O)c2c1 cis-1,2-Dihydroxy-1,2-dihydro-7-hydroxymethylnaphthalene c0714 Cc1cccc2C=C[C@H](O)[C@H](O)c12 cis-1,2-Dihydroxy-1,2-dihydro-8-methylnaphthalene c0704 Cc1ccc2C=C[C@H](O)[C@H](O)c2c1 cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene c0176 CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 Cyanazine c0257 Nc1nc(N)nc(NC2CC2)n1 Cyromazine c0725 OC(=O)c1cccc2ccc(O)c(O)c12 1,2-Dihydroxy-8-carboxynaphthalene c0707 OCc1ccc2ccc(O)c(O)c2c1 1,2-Dihydroxy-7-hydroxymethylnaphthalene c0715 Cc1cccc2ccc(O)c(O)c12 1,2-Dihydroxy-8-methylnaphthalene c0753 C[As](=O)(C)[O-] Dimethylarsinate c0773 C[As](C)O Dimethylarsinous acid c0697 [Sn](c1ccccc1)c2ccccc2 Diphenyltin c0703 Oc1cc(C=O)ccc1C(=O)[O-] 4-Formylsalicylic acid c0728 OC(=O)c1cccc(C=O)c1O 3-Formylsalicylic acid c0730 ----- Hydrogen uranyl phosphate c0694 CC(=O)c1ccc(O)cc1 4-Hydroxyacetophenone c0727 OC(=O)C(=O)/C=C/c1cccc(C(=O)O)c1O 2-Hydroxy-3-carboxy-benzalpyruvate c0709 OCc1ccc(/C=C\C(=O)C(=O)[O-])c(O)c1 2-Hydroxy-4-hydroxymethylbenzalpyruvic acid c0708 OCc1ccc2C=CC(O)(Oc2c1)C(=O)[O-] 2-Hydroxy-7-hydroxymethylchromene-2-carboxylate c0729 OC(=O)c1cccc(C(=O)O)c1O 2-Hydroxyisophthalic acid c0717 Cc1cccc(/C=C/C(=O)C(=O)[O-])c1O 2-Hydroxy-3-methyl benzal pyruvate c0712 OCc1ccc(O)c(O)c1 4-Hydroxymethylcatechol c0716 Cc1cccc2C=CC(O)(O[C-]=O)Oc12 2-Hydroxy-7-methyl-chromene-2-carboxylate c0700 OCc1ccc2ccccc2c1 2-Hydroxymethylnaphthalene c0720 OCc1cccc2ccccc12 1-Hydroxymethylnaphthalene c0710 OCc1ccc(C=O)c(O)c1 4-Hydroxymethylsalicylaldehyde c0711 OCc1ccc(C(=O)[O-])c(O)c1 4-Hydroxymethylsalicylate c0695 CC(=O)Oc1ccc(O)cc1 4-Hydroxyphenyl acetate c0258 Nc1nc(N)nc(N)n1 Melamine c0752 C[As](=O)([O-])[O-] Methylarsonate c0772 O[As](O)C Methylarsonous acid c0713 Cc1cccc2ccccc12 1-Methylnaphthalene c0699 Cc1ccc2ccccc2c1 2-Methylnaphthalene c0718 Cc1cccc(C=O)c1O 3-Methyl salicylaldehyde c0719 Cc1cccc(C(=O)[O-])c1O 3-Methyl salicylate c0705 Cc1ccc(C(=O)[O-])c(O)c1 4-Methylsalicylate c0701 O=Cc1ccc2ccccc2c1 2-Naphthaldehyde c0721 O=Cc1cccc2ccccc12 1-Naphthaldehyde c0702 [O-]C(=O)c1ccc2ccccc2c1 2-Naphthoic acid c0723 OC(=O)c1cccc2ccccc12 1-Naphthoic acid c0776 ONC1CCCCC1C([O-])=O o-Hydroxylaminobenzoate c0771 [O-]C(=O)C1CCCCC1[N+]([O-])=O o-Nitrobenzoate c0255 CSc1nc(NC(C)C)nc(NC(C)C)n1 Prometryn c0253 CC(C)Nc1nc(Cl)nc(NC(C)C)n1 Propazine c0259 CCNc1nc(NCC)nc(OC)n1 Simatone c0254 CCNc1nc(Cl)nc(NCC)n1 Simazine c0256 CCNc1nc(NC(C)(C)C)nc(SC)n1 Terbutryn c0467 CC1C(CC(=N(O)O)CC1[N+](=O)[O-])[N+](=O)[O-] TNT Dihydride Meisenheimer complex c0466 CC1=C(CC(=[N+]([O-])[O-])C=C1[N+](=O)[O-])[N+](=O)[O-] TNT Hydride Meisenheimer complex c0755 C[As](C)C Trimethylarsine c0754 C[As](=O)(C)[O-] Trimethylarsine oxide c0696 c1ccc(cc1)[Sn](c2ccccc2)c3ccccc3 Triphenyltin c0698 ----- Uraninite c0722 ----- Uranyl ion