CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference
120-12-7	Anthracene	c1cccc2cc3ccccc3cc12	in vitro CA positive	in vitro CA positive	O=C1c2ccccc2C(=O)c2ccccc12; Oc1ccc2c(c1)C(=O)c1ccccc1C2=O	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
88-18-6	2-(1,1-dimethylethyl)phenol	CC(C)(C)c1ccccc1O	in vitro CA positive	in vitro CA positive	CC(C)(C)C1=CC(=O)C=CC1=O	NIHS Japan
63-25-2	carbaryl	CNC(=O)Oc1cccc2ccccc12	in vitro CA positive	in vitro CA positive	O=C1C=CC(=O)c2ccccc12; O=C1C=Cc2ccccc2C1=O	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
27636-33-5	Naphthyl N-methylcarbamate	CNC(=O)Oc1cccc2ccccc12	in vitro CA positive	in vitro CA positive	O=C1C=CC(=O)c2ccccc12; O=C1C=Cc2ccccc2C1=O	Ishidate M. Jr., S. Odashima S., Mutation Res., 48, 337-354, 1977.
128-95-0	1,4-Diamino-anthraquinone	Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O	in vitro CA positive	in vitro CA positive	Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
7090-25-7	 Nitrosocarbaryl	CN(C(=O)Oc1cccc2ccccc12)N=O	in vitro CA positive	in vitro CA positive	O=C1C=CC(=O)c2ccccc12; O=C1C=Cc2ccccc2C1=O	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
2475-45-8	c.i. disperse blue 1	Nc1ccc(N)c2c1C(=O)c1c(N)ccc(N)c1C2=O	in vitro CA positive	in vitro CA positive	Nc1ccc(N)c2c1C(=O)c1c(N)ccc(N)c1C2=O	Anderson, Be., Zeiger, E., Shelby, Md., Resnick, Ma., Gulati, Dk., Ivett, Jl. And Loveday, Ks.; Chromosome Aberration And Sister Chromatid Exchange Test Results With 42 Chemicals; Environ.Mol. Mutagen. 16(Suppl. 18):55-137, 1990
87-66-1	pyrogallol (1,2,3-trihydroxybenzene)	Oc1cccc(O)c1O	in vitro CA positive	in vitro CA positive	Oc1cccc(O)c1O; OC1=CC=CC(=O)C1=O	SILVA,MDC GASPAR,J SILVA,ID LEAO,D AND RUEFF,J INDUCTION OF CHROMOSOMAL ABERRATIONS BY PHENOLIC COMPOUNDS: POSSIBLE ROLE OF REACTIVE OXYGEN SPECIES; MUTAT. RES. 540(1):29-42, 2003
105-11-3	p-quinone dioxime	ON=C1C=CC(=NO)C=C1	in vitro CA positive	in vitro CA positive	O=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
118-75-2	tetrachloro-1,4-benzoquinone	O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl	in vitro CA positive	in vitro CA positive	O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl	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
23214-92-8	doxorubicin; adriamycin	CC1C(O)C(N)CC(OC2CC(O)(C(=O)CO)Cc3c2c(O)c2c(c3O)C(=O)c3cccc(OC)c3C2=O)O1	in vitro CA positive	in vitro CA positive	CC1C(O)C(N)CC(OC2CC(O)(C(=O)CO)Cc3c2c(O)c2c(c3O)C(=O)c3cccc(OC)c3C2=O)O1; COc1cccc2c1C(=O)c1c(C2=O)c(O)c2CC(O)(C(=O)CO)CC(O)c2c1O; CC1C(O)C(N)CC(OC2CC(O)(C(=O)CO)Cc3c2c(O)c2c(c3O)C(=O)c3cccc(O)c3C2=O)O1; CC1C(O)C(N)CC(OC2CC(O)(C(=O)CO)C(O)c3c2c(O)c2c(c3O)C(=O)c3cccc(OC)c3C2=O)O1; CC1C(O)C(N)CC(OC2CC(O)(C(O)CO)Cc3c2c(O)c2c(c3O)C(=O)c3cccc(OC)c3C2=O)O1; CC1C(O)C(N)CC(OC2CC(O)(C(=O)CO)Cc3c2c(O)c2c(c3O)C(=O)c3c(O)ccc(O)c3C2=O)O1; CC1C(O)C(N)CC(OC2CC(O)(C(=O)CO)C(O)c3c2c(O)c2c(c3O)C(=O)c3cccc(O)c3C2=O)O1; CC1C(O)C(N)CC(OC2CC(O)(C(O)CO)Cc3c2c(O)c2c(c3O)C(=O)c3cccc(O)c3C2=O)O1; CC1C(O)C(N)CC(OC2CC(O)(C(=O)CO)C(O)c3c2c(O)c2c(c3O)C(=O)c3c(O)ccc(O)c3C2=O)O1; CC1C(O)C(N)CC(OC2CC(O)(C(O)CO)Cc3c2c(O)c2c(c3O)C(=O)c3c(O)ccc(O)c3C2=O)O1	Dr. William W. Au, Dennis A. Johnston, Cheryl Collie-Bruyere andT. C. Hsu; Short-term cytogenetic assays of nine cancer chemotherapeutic drugs with metabolic activation, Environmental Mutagenesis Volume 2, Issue 4, pages 455–464, 1980
82-45-1	1-Aminoanthraquinone	Nc1cccc2c1C(=O)c1ccccc1C2=O	in vitro CA negative	in vitro CA positive	Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O	NIHS Japan
842-07-9	c.i. solvent yellow 14	Oc1ccc2ccccc2c1N=Nc1ccccc1	in vitro CA negative	in vitro CA positive	O=C1C=Cc2ccccc2C1=O	Ivett, J.L., Brown, B.M., Rodgers, C., Anderson, B.E., Resnick, M.A., Zeiger,  E., Chromosomal aberrations and sister chromatid exchange tests in Chinese hamster ovary cells in vitro. IV. Results with 15 chemicals. Environ. Mol. Mutagen., 1989,14(3),165-187.