CAS Chemical Name SMILES #Obs_CA_with_S9 #in vitro predicted CA with S9 Metabo Smiles Reference 95-64-7 3,4-Xylidine Cc1ccc(N)cc1C in vitro CA negative in vitro CA positive Cc1ccc(NO)cc1C NIHS Japan 97-56-3 C.I. Solvent Yellow 3 Cc1ccccc1N=Nc1ccc(N)c(C)c1 in vitro CA negative in vitro CA positive Cc1ccccc1N=Nc1ccc(NO)c(C)c1 Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan 108-44-1 3-Aminotoluene Cc1cccc(N)c1 in vitro CA negative in vitro CA positive Cc1cccc(NO)c1 NIHS Japan 121-14-2 2,4-Dinitrotoluene (purified) Cc1ccc(N(=O)=O)cc1N(=O)=O in vitro CA positive in vitro CA positive Cc1ccc(N(=O)=O)cc1NO; Cc1ccc(NO)cc1N(=O)=O Ministry of Labour, Japan: Mutagenicity Test Data of Exist. Chem. Sub., JETOC(Ed.) pp. 482 (1996)(Tables in English); http://www.j-ems.org/the-mutants/mo-ishidate/D-11.html 99-88-7 4-isopropylaniline;_p-Isopropylaniline CC(C)c1ccc(N)cc1 in vitro CA negative in vitro CA positive CC(C)c1ccc(NO)cc1 NIHS Japan 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(NO)cc1; CNc1ccc(NO)cc1 Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan 87-59-2 2,3-Xylidine Cc1cccc(N)c1C in vitro CA positive in vitro CA positive Cc1cccc(NO)c1C NIHS Japan 95-51-2 o-Chloroaniline Nc1ccccc1Cl in vitro CA positive in vitro CA positive ONc1ccccc1Cl Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan 97-52-9 benzenamine, 2-methoxy-4-nitro- COc1cc(N(=O)=O)ccc1N in vitro CA positive in vitro CA positive COc1cc(N(=O)=O)ccc1NO NIHS Japan 99-09-2 m-nitroaniline Nc1cccc(N(=O)=O)c1 in vitro CA positive in vitro CA positive ONc1cccc(N(=O)=O)c1; Nc1cccc(NO)c1 NIHS Japan 106-47-8 p-Chloroaniline Nc1ccc(Cl)cc1 in vitro CA positive in vitro CA positive ONc1ccc(Cl)cc1 Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan 108-69-0 3,5-Xylidine Cc1cc(C)cc(N)c1 in vitro CA positive in vitro CA positive Cc1cc(C)cc(NO)c1 NIHS Japan 134-32-7 1-Naphthylamine Nc1cccc2ccccc12 in vitro CA positive in vitro CA positive ONc1cccc2ccccc12 Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan 90-41-5 2-aminobiphenyl (2-phenylaniline) Nc1ccccc1-c1ccccc1 in vitro CA negative in vitro CA positive ONc1ccccc1-c1ccccc1; Oc1ccccc1-c1ccccc1NO http://dra4.nihs.go.jp/mhlw_data/home/pdf/PDF90-41-5f.pdf 91-23-6 o-nitroanizole COc1ccccc1N(=O)=O in vitro CA positive in vitro CA positive COc1ccccc1NO Japan Chemical Industry Ecology- Toxicology and Information Center, Japan; Mutagenicity Test Data Of Existing Chemical Substances Based On The Toxicity Investigation Of The Industrial Safety And Health Law; 1996 100-17-4 4-nitroanisole COc1ccc(N(=O)=O)cc1 in vitro CA positive in vitro CA positive COc1ccc(NO)cc1 Japan Chemical Industry Ecology- Toxicology and Information Center, Japan; Mutagenicity Test Data Of Existing Chemical Substances Based On The Toxicity Investigation Of The Industrial Safety And Health Law; 1996 570-24-1 1-amino-2-methyl-6-nitrobenzene Cc1cccc(N(=O)=O)c1N in vitro CA positive in vitro CA positive Cc1cccc(N)c1NO; Cc1cccc(NO)c1N Opinion of the Scientific Committee on Cosmetic Products and Non-Food Products Intended for Consumers Concerning 6-Nitro-O-Toluidine COLIPA N° B56 Adopted By The SCCNFP During The 24th Plenary Meeting Of 24-25 June 2003 53-96-3 2-Acetylaminofluorene CC(=O)Nc1ccc2c(Cc3ccccc-23)c1 in vitro CA positive in vitro CA positive CC(=O)N(O)c1ccc2c(Cc3ccccc-23)c1 Matsuoka, A., M. Hayashi and M. Ishidate Jr. (1979), Mutation Res., 66, 277-290 90-04-0 o-Anisidine COc1ccccc1N in vitro CA positive in vitro CA positive COc1ccccc1NO Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan 93-05-0 N,N-Diethyl-p-Phenylenediamine CCN(CC)c1ccc(N)cc1 in vitro CA positive in vitro CA positive CCN(CC)c1ccc(NO)cc1; CCNc1ccc(NO)cc1 Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan 95-54-5 o-Phenylenediamine Nc1ccccc1N in vitro CA positive in vitro CA positive Nc1ccccc1NO Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan 97-00-7 2,4-Dinitrochlorobenzene O=N(=O)c1ccc(Cl)c(N(=O)=O)c1 in vitro CA positive in vitro CA positive ONc1cc(N(=O)=O)ccc1Cl; ONc1ccc(Cl)c(N(=O)=O)c1; Nc1cc(NO)ccc1Cl; Nc1ccc(Cl)c(NO)c1 Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan 99-56-9 4-Nitro-o-Phenylenediamine Nc1ccc(N(=O)=O)cc1N in vitro CA positive in vitro CA positive Nc1cc(N(=O)=O)ccc1NO; Nc1ccc(N(=O)=O)cc1NO Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan 99-98-9 N,N-Dimethyl-p-Phenylenediamine CN(C)c1ccc(N)cc1 in vitro CA positive in vitro CA positive CN(C)c1ccc(NO)cc1; CNc1ccc(NO)cc1 Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan 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(NO)cc1 Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan 101-14-4 4,4'-Methylenebis(2-Chloroaniline) Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl in vitro CA positive in vitro CA positive Nc1ccc(Cc2ccc(NO)c(Cl)c2)cc1Cl NIHS Japan 104-94-9 p-Anisidine COc1ccc(N)cc1 in vitro CA positive in vitro CA positive COc1ccc(NO)cc1 Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan 108-45-2 m-Phenylenediamine Nc1cccc(N)c1 in vitro CA positive in vitro CA positive Nc1cccc(NO)c1 Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan 156-43-4 p-Phenetidine CCOc1ccc(N)cc1 in vitro CA positive in vitro CA positive CCOc1ccc(NO)cc1 NIHS Japan 536-90-3 m-Anisidine COc1cccc(N)c1 in vitro CA positive in vitro CA positive COc1cccc(NO)c1 NIHS Japan 1239-45-8 Homidium bromide CCn{+}1(.Br{-})c2cc(N)ccc2c2ccc(N)cc2c1-c1ccccc1 in vitro CA positive in vitro CA positive CCn{+}1c2cc(N)ccc2c2ccc(NO)cc2c1-c1ccccc1; CCn{+}1c2cc(NO)ccc2c2ccc(N)cc2c1-c1ccccc1 Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan 15481-70-6 Toluene-2,6-diamine, dihydrochloride Cc1c(N)cccc1N_Cl_Cl in vitro CA positive in vitro CA positive Cc1c(NO)cccc1N Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan 823-40-5 2,6-diaminotoluene Cc1c(N)cccc1N in vitro CA positive in vitro CA positive Cc1c(NO)cccc1N ARMSTRONG,MJ, BEAN,CL AND GALLOWAY,SM; A QUANTITATIVE ASSESSMENT OF THE CYTOTOXICITY ASSOCIATED WITH CHROMOSOMAL ABERRATION DETECTION IN CHINESE HAMSTER OVARY CELLS; MUTAT. RES. 265(1):45-60, 1992 42397-64-8 1,6-Dinitropyrene O=N(=O)c1ccc2ccc3c(N(=O)=O)ccc4ccc1c2c34 in vitro CA positive in vitro CA positive ONc1ccc2ccc3c(N(=O)=O)ccc4ccc1c2c34; Nc1ccc2ccc3c(NO)ccc4ccc1c2c34 Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan 42397-65-9 1,8-Dinitropyrene O=N(=O)c1ccc2ccc3ccc(N(=O)=O)c4ccc1c2c34 in vitro CA positive in vitro CA positive ONc1ccc2ccc3ccc(N(=O)=O)c4ccc1c2c34 Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan 95-53-4 2-methylbenzenamine Cc1ccccc1N in vitro CA positive in vitro CA positive Cc1ccccc1NO Ishidate et. al. Mutat. Res., 1988, 195 (2), 151-213. 7532-20-9 1,3-Dinitropyrene O=N(=O)c1cc(N(=O)=O)c2ccc3cccc4ccc1c2c34 in vitro CA positive in vitro CA positive ONc1cc(N(=O)=O)c2ccc3cccc4ccc1c2c34 Danish EPA Inventory, Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test In Vitro, Revised Edition. Life-Science Information Center; Tokyo, Japan. 67730-11-4 2-amino-6-methyldipyrido(1,2-a:3',2'-d)imidazole; GLU-P-1 CC1=CC=CN2C1=Nc1ccc(N)nc21 in vitro CA positive in vitro CA positive CC1=CC=CN2C1=Nc1ccc(NO)nc21 Danish EPA Inventory, Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test In Vitro, Revised Edition. Life-Science Information Center; Tokyo, Japan. 154-42-7 6-Thioguanine; 2-Amino-1,7-dihydro-6H-purin-6-thion NC1NC(=S)C2=C(NC=N2)N=1 in vitro CA positive in vitro CA positive ONC1NC(=S)C2=C(NC=N2)N=1; ONC1NC(=O)C2=C(NC=N2)N=1 Yajima N., et al., Mutation Res., 88, 241-254, 1981. 106-49-0 4-Aminotoluene; p-toluidine Cc1ccc(N)cc1 in vitro CA positive in vitro CA positive Cc1ccc(NO)cc1 Ishidate et. al. Mutat. Res., 1988, 195 (2), 151-213. 127-07-1 Hydroxyurea NC(=O)NO in vitro CA positive in vitro CA positive NC(=O)NO Borenfreund E., Krim M., Bendich A., Chromosomal aberrations induced by hyponitrile and hydroxylamine derivatives, J. Natl. Cancer Inst., 1964, 32(3), 667-679. 6098-44-8 n-acetoxy-2-acetylaminofluorene CC(=O)N(c1ccc2c(Cc3ccccc-23)c1)OC(C)=O in vitro CA positive in vitro CA positive CC(=O)N(O)c1ccc2c(Cc3ccccc-23)c1 Tates AD & Kriek E: Mutation Res., 88, 397-410 (1981) 117-79-3 2-Aminoanthraquinone Nc1ccc2c(c1)C(=O)c1ccccc1C2=O in vitro CA positive in vitro CA positive ONc1ccc2c(c1)C(=O)c1ccccc1C2=O JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER, JAPAN; MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THE TOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND HEALTH LAW; 1996 100-00-5 1-Chloro-4-nitrobenzene O=N(=O)c1ccc(Cl)cc1 in vitro CA positive in vitro CA positive ONc1ccc(Cl)cc1 Japan Chemical Industry Ecology- Toxicology And Information Center, Japan; Mutagenicity Test Data Of Existing Chemical Substances Based On The Toxicity Investigation Of The Industrial Safety And Health Law; 1996 5131-60-2 4-Chloro-m-phenylenediamine Nc1ccc(Cl)c(N)c1 in vitro CA positive in vitro CA positive Nc1cc(NO)ccc1Cl; Nc1ccc(Cl)c(NO)c1 Japan Chemical Industry Ecology- Toxicology And Information Center, Japan; Mutagenicity Test Data Of Existing Chemical Substances Based On The Toxicity Investigation Of The Industrial Safety And Health Law; 1996; Loveday, Ks., Anderson, Be., Resnick, Ma., Zeiger, E.; Chromosome Aberration And Sister Chromatid Exchange Tests In Chinese Hamster Ovary Cells In Vitro, V: Results With 46 Chemicals; Environ. Mol. Mutagen. 16(9):272-303, 1990 95-83-0 4-chloro-o-phenylenediamine Nc1ccc(Cl)cc1N in vitro CA positive in vitro CA positive Nc1cc(Cl)ccc1NO; Nc1ccc(Cl)cc1NO Japan Chemical Industry Ecology- Toxicology And Information Center, Japan; 95-80-7 Toluene-2,4-diamine Cc1ccc(N)cc1N in vitro CA positive in vitro CA positive Cc1ccc(NO)cc1N; Cc1ccc(N)cc1NO Japan Chemical Industry Ecology- Toxicology And Information Center, Japan; 95-70-5 2,5-diaminotoluene Cc1cc(N)ccc1N in vitro CA positive in vitro CA positive Cc1cc(NO)ccc1N; Cc1cc(N)ccc1NO Scientific Committee on Consumer Products OPINION ON Toluene-2,5-diamine COLIPA n° A5 The SCCP adopted this opinion at its 13th plenary meeting on 2 October 2007 119-93-7 Orthotolidine Cc1cc(-c2ccc(N)c(C)c2)ccc1N in vitro CA positive in vitro CA positive Cc1cc(-c2ccc(NO)c(C)c2)ccc1N GALLOWAY,SM, ARMSTRONG, MJ, REUBEN,C, COLMAN,S BROWN,B, CANNON,C, BLOOM,A.D, NAKAMURA,F, AHMED,M. DUK,S, RIMPO,J, MARGOLIN,BH, RESNICK,MA, ANDERSON,B AND ZEIGER,E; CHROMOSOME ABERRATIONS AND SISTER CHROMATID EXCHANGES IN CHINESE HAMSTER OVARY CELLS: EVALUATIONS OF 108 CHEMICALS; ENVIRON. MOL. MUTAGEN. 10(SUPPL. 10):1-175, 1987 88-74-4 2-nitroaniline Nc1ccccc1N(=O)=O in vitro CA positive in vitro CA positive Nc1ccccc1NO JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER, JAPAN; MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THE TOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND HEALTH LAW; (SUPPL), 1997 100-01-6 4-nitroaniline Nc1ccc(N(=O)=O)cc1 in vitro CA positive in vitro CA positive ONc1ccc(N(=O)=O)cc1 GALLOWAY,SM, ARMSTRONG, MJ, REUBEN,C, COLMAN,S BROWN,B, CANNON,C, BLOOM,A.D, NAKAMURA,F, AHMED,M. DUK,S, RIMPO,J, MARGOLIN,BH, RESNICK,MA, ANDERSON,B AND ZEIGER,E; CHROMOSOME ABERRATIONS AND SISTER CHROMATID EXCHANGES IN CHINESE HAMSTER OVARY CELLS: EVALUATIONS OF 108 CHEMICALS; ENVIRON. MOL. MUTAGEN. 10(SUPPL. 10):1-175, 1987 101-80-4 4,4'-oxydianiline Nc1ccc(Oc2ccc(N)cc2)cc1 in vitro CA positive in vitro CA positive Nc1ccc(Oc2ccc(NO)cc2)cc1 GULATI,DK, WITT,K, ANDERSON,B, ZEIGER,E AND SHELBY,MD; CHROMOSOME ABERRATION AND SISTER CHROMATID EXCHANGE TESTS IN CHINESE HAMSTER OVARY CELLS IN VITRO. III: RESULTS WITH 27 CHEMICALS; ENVIRON. MOL. MUTAGEN. 13(2):133-193, 1989 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 positive Cc1cc(C)c(C)cc1NO LOVEDAY,KS ANDERSON,BE RESNICK,MA ZEIGER,E; CHROMOSOME ABERRATION AND SISTER CHROMATID EXCHANGE TESTS IN CHINESE HAMSTER OVARY CELLS IN VITRO, V: RESULTS WITH 46 CHEMICALS; ENVIRON. MOL. MUTAGEN. 16(9):272-303, 1990 13552-44-8 Methylenedianiline dihydrochloride Cl_Cl_Nc1ccc(Cc2ccc(N)cc2)cc1 in vitro CA positive in vitro CA positive Nc1ccc(Cc2ccc(NO)cc2)cc1 GULATI,DK, WITT,K, ANDERSON,B, ZEIGER,E AND SHELBY,MD; CHROMOSOME ABERRATION AND SISTER CHROMATID EXCHANGE TESTS IN CHINESE HAMSTER OVARY CELLS IN VITRO. III: RESULTS WITH 27 CHEMICALS; ENVIRON. MOL. MUTAGEN. 13(2):133-193, 1989 2185-92-4 2-Biphenylamine hydrochloride Cl_Nc1ccccc1-c1ccccc1 in vitro CA positive in vitro CA positive ONc1ccccc1-c1ccccc1; Oc1ccccc1-c1ccccc1NO Gulati, D., Witt, K., Anderson, B., Zeiger, E.,and Shelby, M. Chromosome aberration and sister chromatid exchange test in Chinese hamster ovary cells in vitro III: Results with 27 chemicals Environ. Molec. Mutagen. Vol. 13 (1989) 133-193 60-11-7 4-(dimethylamino)azobenzene CN(C)c1ccc(N=Nc2ccccc2)cc1 in vitro CA positive in vitro CA positive CN(C)c1ccc(NO)cc1; CNc1ccc(NO)cc1 Ishidate, M. Jr, Harnois, M.C., Sofuni, T., A comparative analysis of data on the clastogenicity of 951 chemical substances tested in mammalian cell cultures. Mutat. Res., 1988, 195(2), 151-213. 39156-41-7 2,4-Diaminoanisole Sulfate COc1ccc(N)cc1N_OS(O)(=O)=O in vitro CA positive in vitro CA positive COc1ccc(NO)cc1N; COc1ccc(N)cc1NO Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan 56-57-5 4-Nitroquinoline-N-oxide O=n1ccc(N(=O)=O)c2ccccc12 in vitro CA positive in vitro CA positive ONc1ccn(=O)c2ccccc12; ONc1ccnc2ccccc12 Ishidate Jr., M., and S. Odashima (1977) Mutation Res.,48, 337-354 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)ccc1NO 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 OCCN(CCO)c1ccc(NO)cc1 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 OCCN(CCO)c1ccc(NO)cc1 6459-94-5 1,3-naphthalenedisulfonic acid, 8-[[3,3-dimethyl-4-[[4-[[(4-methylphenyl)sulfonyl]oxy]phenyl]azo][1,1-biphenyl]-4-yl]azo]-7-hydroxy-, disodium salt Cc1ccc(S(=O)(=O)Oc2ccc(/N=N/c3ccc(-c4ccc(/N=N/c5c(O)ccc6cc(S(=O)(=O)O{-}.[Na]{+})cc(S(=O)(=O)O{-}.[Na]{+})c56)c(C)c4)cc3C)cc2)cc1 in vitro CA negative in vitro CA positive Cc1cc(-c2ccc(NO)c(C)c2)ccc1N 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(-c2ccc(NO)cc2)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(NO)cc1; CCN(CCO)c1ccc(NO)cc1