CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference
569-61-9	c.i. basic red 9 monohydrochloride	Cl_Nc1ccc(C(=C2C=CC(=N)C=C2)c2ccc(N)cc2)cc1	in vitro CA negative	in vitro CA positive	Nc1ccc(C(=C2C=CC(=N)C=C2)c2ccc(N)cc2)cc1	NTP Toxicology and Carcinogenesis Studies of C.I. Basic Red 9 Monohydrochloride (Pararosaniline) (CAS No. 569-61-9) In F344/N Rats and B6C3F1 Mice (Feed Studies). Natl. Toxicol. Program Tech. Rep. Ser., 1986, 285, 1-228.
137-09-7	2,4-diaminophenol.2hcl	Cl_Cl_Nc1ccc(O)c(N)c1	in vitro CA negative	in vitro CA positive	NC1=CC(=N)C=CC1=O	Galloway, S.M., Armstrong, M.J., Reuben, C., Colman, S., Brown, B., Cannon, C., Bloom, A.D., Nakamura, F., Ahmed, M., Duk, S., et al., Chromosome aberrations and sister chromatid exchanges in Chinese hamster ovary cells: evaluations of 108 chemicals. Environ. Mol. Mutagen., 1987, 10(Suppl. 10), 1-175.
106-50-3	p-Phenylenediamine	Nc1ccc(N)cc1	in vitro CA positive	in vitro CA positive	N=C1C=CC(=N)C=C1	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
10212-25-6	2,2'-Cyclocytidine_hydrochloride	N=C1C=CN2C3C(C(O)C(CO)O3)OC2=N1	in vitro CA positive	in vitro CA positive	N=C1C=CN2C3C(C(O)C(CO)O3)OC2=N1; N=C1C=CN2C3C(C(O)C(C=O)O3)OC2=N1; N=C1C=CNC(OC2C(O)C(CO)OC2O)=N1; N=C1C=CN2C3C(C(O)C(C(O)=O)O3)OC2=N1; N=C1C=CNC(OC2C(O)C(C=O)OC2O)=N1; N=C1C=CNC(OC2C(O)C(C(O)=O)OC2O)=N1	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	NC1NC(=S)C2=C(NC=N2)N=1; ONC1NC(=S)C2=C(NC=N2)N=1	Yajima N., et al., Mutation Res., 88, 241-254, 1981.
50-44-2	Purine-6-thione	S=C1C2=C(NC=N2)N=CN1	in vitro CA positive	in vitro CA positive	S=C1C2=C(NC=N2)N=CN1	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
95-70-5	2,5-diaminotoluene	Cc1cc(N)ccc1N	in vitro CA positive	in vitro CA positive	CC1=CC(=N)C=CC1=N	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
609-20-1	2,6-dichloro-p-phenylenediamine	Nc1cc(Cl)c(N)c(Cl)c1	in vitro CA positive	in vitro CA positive	N=C1C=C(Cl)C(=N)C(Cl)=C1	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
105-11-3	p-quinone dioxime	ON=C1C=CC(=NO)C=C1	in vitro CA positive	in vitro CA positive	ON=C1C=CC(=NO)C=C1; ON=C1C=CC(=O)C=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; (SUPPL. 2), 2000
39156-41-7	2,4-Diaminoanisole Sulfate	COc1ccc(N)cc1N_OS(O)(=O)=O	in vitro CA positive	in vitro CA positive	NC1=CC(=N)C=CC1=O	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan