CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference
135-88-6	Phenyl-Beta-Naphthylamine	c1ccccc1Nc1ccc2ccccc2c1	in vitro CA positive	in vitro CA positive	O=C1C=CC(=Nc2ccc3ccccc3c2)C=C1	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
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.
74-31-7	N,N'-Diphenyl-p-Phenylenediamine	c1ccccc1Nc1ccc(Nc2ccccc2)cc1	in vitro CA positive	in vitro CA positive	C1=CC(=Nc2ccccc2)C=CC1=Nc1ccccc1	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
93-46-9	N,N'-Di-2-Naphthyl-P-Phenylenediamine	c1cccc2ccc(Nc3ccc(Nc4ccc5ccccc5c4)cc3)cc12	in vitro CA positive	in vitro CA positive	C1=CC(=Nc2ccc3ccccc3c2)C=CC1=Nc1ccc2ccccc2c1	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
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
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
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
7220-79-3	Methylene Blue trihydrate	CN(C)c1ccc2c(c1)s{+}(.Cl{-})c1cc(N(C)C)ccc1n2_O_O_O	in vitro CA positive	in vitro CA positive	CN(C)c1ccc2c(c1)s{+}(.Cl{-})c1cc(N(C)C)ccc1n2; CNc1ccc2c(c1)s{+}(.Cl{-})c1cc(N(C)C)ccc1n2; CN(C)c1ccc2c(c1)s{+}(.Cl{-})c1cc(N)ccc1n2; CNc1ccc2c(c1)s{+}(.Cl{-})c1cc(NC)ccc1n2; CNc1ccc2c(c1)s{+}(.Cl{-})c1cc(N)ccc1n2	NTP TECHNICAL REPORT ON THE TOXICOLOGY AND CARCINOGENESIS STUDIES OF METHYLENE BLUE TRIHYDRATE (CAS NO. 7220-79-3) IN F344/N RATS AND B6C3F1 MICE (GAVAGE STUDIES)  National Toxicology Program P.O. Box 12233 Research Triangle Park, NC  27709 May 2008 NTP TR 540 NIH Publication No. 08-4429 National Institutes of Health Public Health Service U.S. DEPARTMENT OF HEALTH AND HUMAN SERVICES
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