CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference 
98-95-3	Nitrobenzene	O=N(=O)c1ccccc1	in vitro CA negative	in vitro CA positive	Oc1cccc(N(=O)=O)c1	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
121-14-2	2,4-Dinitrotoluene (purified)	Cc1ccc(N(=O)=O)cc1N(=O)=O	in vitro CA positive	in vitro CA positive	OC(=O)c1ccc(N(=O)=O)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
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)ccc1N; Nc1ccc(N(=O)=O)cc1O	NIHS Japan
99-09-2	m-nitroaniline	Nc1cccc(N(=O)=O)c1	in vitro CA positive	in vitro CA positive	Nc1cc(O)cc(N(=O)=O)c1	NIHS Japan
91-23-6	o-nitroanizole	COc1ccccc1N(=O)=O	in vitro CA positive	in vitro CA positive	COc1ccccc1N(=O)=O; COc1ccc(O)cc1N(=O)=O; COc1c(O)cccc1N(=O)=O; Oc1ccc(O)cc1N(=O)=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)=O)cc1; COc1ccc(N(=O)=O)cc1O	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
81612-54-6	HC Orange no. 3	OCCNc1ccc(OCC(O)CO)cc1N(=O)=O	in vitro CA negative	in vitro CA positive	OCCNc1ccc(O)cc1N(=O)=O; Nc1ccc(O)cc1N(=O)=O	Opinion of the Scientific Committee on Cosmetic Products and Non-Food Products Intended for Consumers Concerning HC Orange No. 3 Colipa No. B68, European Commission, 24 – 25 June 2003; http://ec.europa.eu/food/fs/sc/sccp/out214_en.pdf
121-88-0	2-Amino-5-Nitrophenol	Nc1ccc(N(=O)=O)cc1O	in vitro CA positive	in vitro CA positive	Nc1ccc(N(=O)=O)cc1O	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
88-74-4	2-nitroaniline	Nc1ccccc1N(=O)=O	in vitro CA positive	in vitro CA positive	Nc1ccc(O)cc1N(=O)=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; (SUPPL), 1997
100-01-6	4-nitroaniline	Nc1ccc(N(=O)=O)cc1	in vitro CA positive	in vitro CA positive	Nc1ccc(N(=O)=O)cc1O	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
62-23-7	4-nitrobenzoic acid	OC(=O)c1ccc(N(=O)=O)cc1	in vitro CA positive	in vitro CA positive	OC(=O)c1ccc(N(=O)=O)cc1	NTP Toxicology and Carcinogenesis Studies of p-Nitrobenzoic Acid (CAS No. 62-23-7) in F344/N Rats and B6C3F1 Mice (Feed Studies). Natl Toxicol Program Tech Rep Ser. 1994 Dec; 442:1-306.
54381-08-7	HC Orange no. 1	Oc1ccc(Nc2ccccc2N(=O)=O)cc1	in vitro CA positive	in vitro CA positive	Oc1ccc(Nc2ccc(O)cc2N(=O)=O)cc1	Safety Assessment of HC Orange No. 1 as Used in Cosmetics, CIR EXPERT PANEL MEETING MARCH 18-19, 2013
6471-49-4	c.i. pigment red 23	COc1ccc(N(=O)=O)cc1N=Nc1c2ccccc2cc(C(=O)Nc2cccc(N(=O)=O)c2)c1O	in vitro CA negative	in vitro CA positive	COc1ccc(N(=O)=O)cc1N=Nc1c2ccccc2cc(C(=O)Nc2cccc(N(=O)=O)c2)c1O; COc1ccc(N(=O)=O)cc1N=Nc1c2ccc(O)cc2cc(C(=O)Nc2cccc(N(=O)=O)c2)c1O; COc1ccc(N(=O)=O)cc1N=Nc1c2ccccc2cc(C(=O)Nc2cccc(N)c2)c1O; COc1ccc(N(=O)=O)cc1N=Nc1c2ccc(O)cc2cc(C(=O)Nc2cccc(N)c2)c1O; COc1ccc(N(=O)=O)cc1N=Nc1c2ccccc2cc(C(=O)Nc2cc(N)ccc2O)c1O; COc1ccc(N(=O)=O)cc1N=Nc1c2ccccc2cc(C(=O)Nc2ccc(O)c(N)c2)c1O; COc1ccc(N(=O)=O)cc1N=Nc1c2ccc(O)cc2cc(C(=O)Nc2cc(N)ccc2O)c1O; COc1ccc(N(=O)=O)cc1N=Nc1c2ccc(O)cc2cc(C(=O)Nc2ccc(O)c(N)c2)c1O	NTP Toxicology and Carcinogenesis Studies of C.I. Pigment Red 23 (CAS No. 6471-49-4) in F344 Rats and B6C3F1 Mice (Feed Studies). Natl. Toxicol. Program Tech. Rep. Ser., 1992, 411, 1-283.