CAS Chemical Name SMILES #Obs_CA_with_S9 #in vitro predicted CA with S9 Metabo Smiles 95-64-7 3,4-Xylidine Cc1ccc(N)cc1C in vitro CA negative in vitro CA negative Cc1ccc(N)cc1C; Cc1ccc(N)cc1CO; Cc1cc(N)ccc1CO; Cc1ccc(N)cc1C=O; Cc1cc(N)ccc1C=O; Cc1ccc(N)cc1C(O)=O; Cc1cc(N)ccc1C(O)=O 108-44-1 3-Aminotoluene Cc1cccc(N)c1 in vitro CA negative in vitro CA negative Cc1cccc(N)c1; Cc1cc(N)ccc1O; Nc1cccc(CO)c1; Cc1cc(O)cc(N)c1 535-87-5 1,5-Diaminobenzoic acid Nc1cc(N)cc(C(O)=O)c1 in vitro CA negative in vitro CA negative Nc1cc(N)cc(C(O)=O)c1 5281-04-9 2-Naphthalenecarboxylic acid, 3-hydroxy-4-((4-methyl-2-sulfophenyl)azo)-, calcium salt; C.I. Pigment Red 57, calcium salt (1:1) Cc1ccc2c(c1)S(=O)(=O)O{-}.[Ca]{2+}.O{-}C(=O)c1cc3ccccc3c(c1O)N=N2 in vitro CA negative in vitro CA negative Cc1ccc(N)c(S(O)(=O)=O)c1 121-03-9 2-Methyl-5-nitrobenzenesulfonic acid Cc1ccc(N(=O)=O)cc1S(O)(=O)=O in vitro CA negative in vitro CA negative Cc1ccc(N)cc1S(O)(=O)=O 99-88-7 4-isopropylaniline;_p-Isopropylaniline CC(C)c1ccc(N)cc1 in vitro CA negative in vitro CA positive CC(C)c1ccc(N)cc1 584-84-9 Toluene 2,4-diisocyanate Cc1ccc(N=C=O)cc1N=C=O in vitro CA negative in vitro CA positive Cc1ccc(N=C=O)cc1N 55-80-1 3-Methyl-4'-(dimethylamino)azobenzene Cc1cccc(N=Nc2ccc(N(C)C)cc2)c1 in vitro CA positive in vitro CA positive CN(C)c1ccc(N)cc1 87-59-2 2,3-Xylidine Cc1cccc(N)c1C in vitro CA positive in vitro CA positive Cc1cccc(N)c1C 88-44-8 4-amino-m-toluenesulfonic acid Cc1ccc(N)c(S(O)(=O)=O)c1 in vitro CA positive in vitro CA negative Cc1ccc(N)c(S(O)(=O)=O)c1 99-09-2 m-nitroaniline Nc1cccc(N(=O)=O)c1 in vitro CA positive in vitro CA positive Nc1cccc(N)c1 108-69-0 3,5-Xylidine Cc1cc(C)cc(N)c1 in vitro CA positive in vitro CA negative Cc1cc(C)cc(N)c1; Cc1cc(N)cc(C)c1O; Cc1cc(CO)cc(N)c1; Cc1cc(N)cc(C=O)c1; Cc1cc(N)cc(C(O)=O)c1 54-88-6 n,n-dimethyl-4-(phenylazo)-m-toluidine Cc1cc(N(C)C)ccc1N=Nc1ccccc1 in vitro CA positive in vitro CA positive Cc1cc(N(C)C)ccc1N 570-24-1 1-amino-2-methyl-6-nitrobenzene Cc1cccc(N(=O)=O)c1N in vitro CA positive in vitro CA positive Cc1cccc(N)c1N 16071-86-6 c.i. direct brown 95 O=C1C=CC(=NNc2cc3ccc2O{-}.[Cu]{2+}.O{-}S3(=O)=O)C(=O)C1=NNc1ccc(-c2ccc(N=Nc3ccc(O{-}.[Na]{+})c(C(=O)O{-}.[Na]{+})c3)cc2)cc1 in vitro CA negative in vitro CA positive Nc1ccc(O)c(N)c1O 137-09-7 2,4-diaminophenol.2hcl Cl_Cl_Nc1ccc(O)c(N)c1 in vitro CA negative in vitro CA positive Nc1ccc(O)c(N)c1 96-91-3 4,6-dinitro-2-aminophenol Nc1cc(N(=O)=O)cc(N(=O)=O)c1O in vitro CA negative in vitro CA positive Nc1cc(N)cc(N)c1O 54381-16-7 ethanol, 2,2'-o(4-aminophenyl)iminoabis-, sulfate (1:1) (salt) Nc1ccc(N(CCO)CCO)cc1_OS(O)(=O)=O in vitro CA positive in vitro CA positive Nc1ccc(N(CCO)CCO)cc1 34432-92-3 n-ethyl-n-[2-[1-(2-methylpropoxy)ethoxy]ethyl]-4-(phenylazo)aniline CCN(CCOC(C)OCC(C)C)c1ccc(N=Nc2ccccc2)cc1 in vitro CA negative in vitro CA positive CCN(CCOC(C)OCC(C)C)c1ccc(N)cc1 51-28-5 2,4-Dinitro-phenol Oc1ccc(N(=O)=O)cc1N(=O)=O in vitro CA positive in vitro CA positive Nc1ccc(O)c(N)c1 88-53-9 benzenesulfonic_acid,_2-amino-5-chloro-4-methyl- Cc1cc(N)c(S(O)(=O)=O)cc1Cl in vitro CA positive in vitro CA negative Cc1cc(N)c(S(O)(=O)=O)cc1Cl 88-89-1 Picric Acid Oc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O in vitro CA positive in vitro CA positive Nc1cc(N)cc(N)c1O 93-05-0 N,N-Diethyl-p-Phenylenediamine CCN(CC)c1ccc(N)cc1 in vitro CA positive in vitro CA positive CCN(CC)c1ccc(N)cc1 93-68-5 butanamide,_n-(2-methylphenyl)-3-oxo- CC(=O)CC(=O)Nc1ccccc1C in vitro CA positive in vitro CA positive Cc1ccccc1N 95-54-5 o-Phenylenediamine Nc1ccccc1N in vitro CA positive in vitro CA positive Nc1ccccc1N 97-00-7 2,4-Dinitrochlorobenzene O=N(=O)c1ccc(Cl)c(N(=O)=O)c1 in vitro CA positive in vitro CA positive Nc1ccc(Cl)c(N)c1 99-56-9 4-Nitro-o-Phenylenediamine Nc1ccc(N(=O)=O)cc1N in vitro CA positive in vitro CA positive Nc1ccc(N)cc1N 99-57-0 2-Amino-4-Nitrophenol Nc1cc(N(=O)=O)ccc1O in vitro CA positive in vitro CA positive Nc1ccc(O)c(N)c1 99-98-9 N,N-Dimethyl-p-Phenylenediamine CN(C)c1ccc(N)cc1 in vitro CA positive in vitro CA positive CN(C)c1ccc(N)cc1 100-22-1 N,N,N',N'-Tetramethyl-p-Phenylenediamine CN(C)c1ccc(N(C)C)cc1 in vitro CA positive in vitro CA positive CN(C)c1ccc(N)cc1 101-14-4 4,4'-Methylenebis(2-Chloroaniline) Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl in vitro CA positive in vitro CA negative Nc1ccc(CO)cc1Cl 101-72-4 N-Phenyl-N'-isopropyl-p-phenylenediamine CC(C)Nc1ccc(Nc2ccccc2)cc1 in vitro CA positive in vitro CA positive Nc1ccc(N=C2C=CC(=O)C=C2)cc1 106-50-3 p-Phenylenediamine Nc1ccc(N)cc1 in vitro CA positive in vitro CA positive Nc1ccc(N)cc1 108-45-2 m-Phenylenediamine Nc1cccc(N)c1 in vitro CA positive in vitro CA positive Nc1cccc(N)c1 121-88-0 2-Amino-5-Nitrophenol Nc1ccc(N(=O)=O)cc1O in vitro CA positive in vitro CA positive Nc1ccc(N)cc1O 5307-14-2 2-Nitro-p-Phenylenediamine Nc1ccc(N)cc1N(=O)=O in vitro CA positive in vitro CA positive Nc1ccc(N)cc1N 15972-60-8 Alachlor CCc1cccc(CC)c1N(COC)C(=O)CCl in vitro CA positive in vitro CA positive CCc1cccc(CC)c1N 15481-70-6 Toluene-2,6-diamine, dihydrochloride Cc1c(N)cccc1N_Cl_Cl in vitro CA positive in vitro CA positive Cc1c(N)cccc1N 823-40-5 2,6-diaminotoluene Cc1c(N)cccc1N in vitro CA positive in vitro CA positive Cc1c(N)cccc1N 25956-17-6 C.I._Food_Red_17 Cc1cc(N=Nc2c3ccc(S(=O)(=O)O{-}.[Na]{+})cc3ccc2O)c(OC)cc1S(=O)(=O)O{-}.[Na]{+} in vitro CA positive in vitro CA negative Cc1cc(N)c(OC)cc1S(O)(=O)=O 87-62-7 2,6-Xylidine Cc1cccc(C)c1N in vitro CA positive in vitro CA positive Cc1cccc(C)c1N 91-08-7 2,6-Toluene diisocyanate Cc1c(N=C=O)cccc1N=C=O in vitro CA positive in vitro CA positive Cc1c(N=C=O)cccc1N 95-53-4 2-methylbenzenamine Cc1ccccc1N in vitro CA positive in vitro CA positive Cc1ccccc1N 88-85-7 dinoseb CCC(C)c1cc(N(=O)=O)cc(N(=O)=O)c1O in vitro CA positive in vitro CA positive CCC(C)c1cc(N)cc(N)c1O 23184-66-9 Butachlor CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC in vitro CA positive in vitro CA positive CCc1cccc(CC)c1N 106-49-0 4-Aminotoluene; p-toluidine Cc1ccc(N)cc1 in vitro CA positive in vitro CA positive Cc1ccc(N)cc1 16055-80-4 L-Kynurenine_sulfate NC{P-}(CC(=O)c1ccccc1N)C(O)=O_OS(O)(=O)=O in vitro CA positive in vitro CA positive NC(CC(O)c1ccccc1N)C(O)=O 26381-41-9 Basic brown 16 CN{+}(C)(C)(.Cl{-})c1ccc2ccc(O)c(N=Nc3ccc(N)cc3)c2c1 in vitro CA positive in vitro CA positive Nc1ccc(N)cc1 5131-60-2 4-Chloro-m-phenylenediamine Nc1ccc(Cl)c(N)c1 in vitro CA positive in vitro CA positive Nc1ccc(Cl)c(N)c1 95-83-0 4-chloro-o-phenylenediamine Nc1ccc(Cl)cc1N in vitro CA positive in vitro CA positive Nc1ccc(Cl)cc1N 95-80-7 Toluene-2,4-diamine Cc1ccc(N)cc1N in vitro CA positive in vitro CA positive Cc1ccc(N)cc1N 95-70-5 2,5-diaminotoluene Cc1cc(N)ccc1N in vitro CA positive in vitro CA positive Cc1cc(N)ccc1N 609-20-1 2,6-dichloro-p-phenylenediamine Nc1cc(Cl)c(N)c(Cl)c1 in vitro CA positive in vitro CA positive Nc1cc(Cl)c(N)c(Cl)c1 20721-50-0 2,2'-((4-((4-Aminophenyl)azo)phenyl)imino)bisethanol Nc1ccc(N=Nc2ccc(N(CCO)CCO)cc2)cc1 in vitro CA positive in vitro CA positive Nc1ccc(N(CCO)CCO)cc1 88-74-4 2-nitroaniline Nc1ccccc1N(=O)=O in vitro CA positive in vitro CA positive Nc1ccccc1N 100-01-6 4-nitroaniline Nc1ccc(N(=O)=O)cc1 in vitro CA positive in vitro CA positive Nc1ccc(N)cc1 137-17-7 2,4,5-trimethylaniline; trimethylaniline, 2,4,5-; 2,4,5trimethylaniline[1] Cc1cc(C)c(C)cc1N in vitro CA positive in vitro CA negative Cc1cc(C)c(C)cc1N; Cc1cc(C)c(CO)cc1N; Cc1cc(CO)c(C)cc1N; Cc1cc(CO)c(N)cc1C; Cc1cc(C)c(N)cc1C=O; Cc1cc(C=O)c(C)cc1N; Cc1cc(C=O)c(N)cc1C; Cc1cc(C)c(N)cc1C(O)=O; Cc1cc(N)c(C)cc1C(O)=O; Cc1cc(N)c(C(O)=O)cc1C 140-56-7 fenaminosulf CN(C)c1ccc(N=NS(=O)(=O)O{-}.[Na]{+})cc1 in vitro CA positive in vitro CA positive Nc1ccc(N=NS(O)(=O)=O)cc1 60-11-7 4-(dimethylamino)azobenzene CN(C)c1ccc(N=Nc2ccccc2)cc1 in vitro CA positive in vitro CA positive CN(C)c1ccc(N)cc1 85-86-9 2-naphthalenol, 1- 4-(phenylazo)phenyl azo - Oc1ccc2ccccc2c1N=Nc1ccc(N=Nc2ccccc2)cc1 in vitro CA positive in vitro CA positive Nc1ccc(N)cc1 1937-37-7 direct black 38 Nc1ccc(N=Nc2ccc(-c3ccc(N=Nc4c(S(=O)(=O)O{-}.[Na]{+})cc5cc(S(=O)(=O)O{-}.[Na]{+})c(N=Nc6ccccc6)c(O)c5c4N)cc3)cc2)c(N)c1 in vitro CA negative in vitro CA positive Nc1ccc(N)cc1N 2832-40-8 c.i. disperse yellow 3 Cc1ccc(O)c(N=Nc2ccc(NC(C)=O)cc2)c1 in vitro CA negative in vitro CA positive Cc1ccc(O)c(N)c1 39300-45-3 dinocap CCCCCCC(C)c1cc(N(=O)=O)cc(N(=O)=O)c1OC(=O)/C=C/C in vitro CA negative in vitro CA positive CCCCCCC(C)c1cc(N)cc(N)c1O 39156-41-7 2,4-Diaminoanisole Sulfate COc1ccc(N)cc1N_OS(O)(=O)=O in vitro CA positive in vitro CA positive COc1ccc(N)cc1N