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(N=O)cc1C NIHS Japan 108-44-1 3-Aminotoluene Cc1cccc(N)c1 in vitro CA negative in vitro CA positive Cc1cccc(N=O)c1 NIHS Japan 611-06-3 2,4-Dichloronitrobenzene O=N(=O)c1ccc(Cl)cc1Cl in vitro CA negative in vitro CA positive O=Nc1ccc(Cl)cc1Cl NIHS Japan 99-88-7 4-isopropylaniline;_p-Isopropylaniline CC(C)c1ccc(N)cc1 in vitro CA negative in vitro CA positive CC(C)c1ccc(N=O)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(N=O)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(N=O)c1C NIHS Japan 95-51-2 o-Chloroaniline Nc1ccccc1Cl in vitro CA positive in vitro CA positive O=Nc1ccccc1Cl Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan 106-47-8 p-Chloroaniline Nc1ccc(Cl)cc1 in vitro CA positive in vitro CA positive O=Nc1ccc(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(N=O)c1 NIHS Japan 134-32-7 1-Naphthylamine Nc1cccc2ccccc12 in vitro CA positive in vitro CA positive O=Nc1cccc2ccccc12 Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan 554-00-7 2,4-Dichloroaniline Nc1ccc(Cl)cc1Cl in vitro CA positive in vitro CA positive O=Nc1ccc(Cl)cc1Cl 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 O=Nc1ccccc1-c1ccccc1 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 COc1ccccc1N=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 100-17-4 4-nitroanisole COc1ccc(N(=O)=O)cc1 in vitro CA positive in vitro CA positive COc1ccc(N=O)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 89-61-2 1,4-Dichloro-2-nitrobenzene O=N(=O)c1cc(Cl)ccc1Cl in vitro CA positive in vitro CA positive O=Nc1cc(Cl)ccc1Cl NIHS Japan 90-04-0 o-Anisidine COc1ccccc1N in vitro CA positive in vitro CA positive COc1ccccc1N=O 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(N=O)cc1; CCNc1ccc(N=O)cc1 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(N=O)cc1; CNc1ccc(N=O)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(N=O)c(Cl)c2)cc1Cl NIHS Japan 104-94-9 p-Anisidine COc1ccc(N)cc1 in vitro CA positive in vitro CA positive COc1ccc(N=O)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(N=O)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(N=O)cc1 NIHS Japan 536-90-3 m-Anisidine COc1cccc(N)c1 in vitro CA positive in vitro CA positive COc1cccc(N=O)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(N=O)cc2c1-c1ccccc1; CCn{+}1c2cc(N=O)ccc2c2ccc(N)cc2c1-c1ccccc1 Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan 3209-22-1 2,3-Dichloronitrobenzene O=N(=O)c1cccc(Cl)c1Cl in vitro CA positive in vitro CA positive O=Nc1cccc(Cl)c1Cl NIHS Japan 15481-70-6 Toluene-2,6-diamine, dihydrochloride Cc1c(N)cccc1N_Cl_Cl in vitro CA positive in vitro CA positive Cc1c(N=O)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(N=O)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 O=Nc1ccc2ccc3c(N(=O)=O)ccc4ccc1c2c34 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 Cc1ccccc1N=O Ishidate et. al. Mutat. Res., 1988, 195 (2), 151-213. 106-49-0 4-Aminotoluene; p-toluidine Cc1ccc(N)cc1 in vitro CA positive in vitro CA positive Cc1ccc(N=O)cc1 Ishidate et. al. Mutat. Res., 1988, 195 (2), 151-213. 100-00-5 1-Chloro-4-nitrobenzene O=N(=O)c1ccc(Cl)cc1 in vitro CA positive in vitro CA positive O=Nc1ccc(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(N=O)ccc1Cl; Nc1ccc(Cl)c(N=O)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 Nc1ccc(Cl)cc1N=O 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(N=O)cc1N; Cc1ccc(N)cc1N=O 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(N=O)ccc1N; Cc1cc(N)ccc1N=O 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 99-54-7 3,4-dichloronitrobenzene O=N(=O)c1ccc(Cl)c(Cl)c1 in vitro CA positive in vitro CA positive O=Nc1ccc(Cl)c(Cl)c1 JAPAN CHEMICAL INDUSTRY ECOLOGY-TOXICOLOGY & INFORMATION CENTER (JETOC), JAPAN; MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THE TOXICITY INVESTIGATION SYSTEM OF THE INDUSTRIAL SAFETY AND HEALTH LAW, SUPPLEMENT 3; 2005 609-20-1 2,6-dichloro-p-phenylenediamine Nc1cc(Cl)c(N)c(Cl)c1 in vitro CA positive in vitro CA positive Nc1c(Cl)cc(N=O)cc1Cl 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 119-93-7 Orthotolidine Cc1cc(-c2ccc(N)c(C)c2)ccc1N in vitro CA positive in vitro CA positive Cc1cc(-c2ccc(N=O)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 101-80-4 4,4'-oxydianiline Nc1ccc(Oc2ccc(N)cc2)cc1 in vitro CA positive in vitro CA positive Nc1ccc(Oc2ccc(N=O)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)cc1N=O 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(N=O)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 O=Nc1ccccc1-c1ccccc1 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(N=O)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(N=O)cc1N; COc1ccc(N)cc1N=O Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan