CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference
121-14-2	2,4-Dinitrotoluene (purified)	Cc1ccc(N(=O)=O)cc1N(=O)=O	in vitro CA positive	in vitro CA positive	Cc1ccc(N(=O)=O)cc1N; Cc1ccc(N)cc1N(=O)=O; Nc1cc(N(=O)=O)ccc1CO; Nc1ccc(CO)c(N(=O)=O)c1; Nc1cc(N(=O)=O)ccc1C=O; Nc1ccc(C=O)c(N(=O)=O)c1	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; COc1cc(N(=O)=O)cc(O)c1N; Nc1c(O)cc(N(=O)=O)cc1O	NIHS Japan
99-09-2	m-nitroaniline	Nc1cccc(N(=O)=O)c1	in vitro CA positive	in vitro CA positive	Nc1cccc(N(=O)=O)c1; Nc1cc(O)cc(N(=O)=O)c1	NIHS Japan
33229-34-4	hc blue no. 2	OCCNc1ccc(N(CCO)CCO)cc1N(=O)=O	in vitro CA negative	in vitro CA positive	OCCNc1ccc(N(CCO)CCO)cc1N(=O)=O; Nc1ccc(N(CCO)CCO)cc1N(=O)=O; OCCNc1ccc(NCCO)cc1N(=O)=O; Nc1ccc(NCCO)c(N(=O)=O)c1; Nc1ccc(NCCO)cc1N(=O)=O	Loveday, K.S., Anderson, B.E., Resnick, M.A., Zeiger, E., Chromosome aberration and sister chromatid exchange tests in Chinese hamster ovary cells in vitro. V: Results with 46 chemicals. Environ. Mol. Mutagen., 1990, 16(4), 272-303.
96-91-3	4,6-dinitro-2-aminophenol	Nc1cc(N(=O)=O)cc(N(=O)=O)c1O	in vitro CA negative	in vitro CA positive	Nc1cc(N(=O)=O)cc(N(=O)=O)c1O; Nc1cc(N(=O)=O)cc(N)c1O; Nc1cc(N)cc(N(=O)=O)c1O	SCCS (Scientific Committee on Consumer Safety), Opinion on picramic acid and sodium picramate, 14 December 2010.
51-28-5	2,4-Dinitro-phenol	Oc1ccc(N(=O)=O)cc1N(=O)=O	in vitro CA positive	in vitro CA positive	Nc1cc(N(=O)=O)ccc1O; Nc1ccc(O)c(N(=O)=O)c1	NIHS Japan
88-89-1	Picric Acid	Oc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O	in vitro CA positive	in vitro CA positive	Nc1cc(N(=O)=O)cc(N(=O)=O)c1O; Nc1cc(N(=O)=O)c(O)c(N(=O)=O)c1; Nc1cc(N(=O)=O)cc(N)c1O; Nc1cc(N)cc(N(=O)=O)c1O	NIHS Japan
97-00-7	2,4-Dinitrochlorobenzene	O=N(=O)c1ccc(Cl)c(N(=O)=O)c1	in vitro CA positive	in vitro CA positive	Nc1cc(N(=O)=O)ccc1Cl; Nc1ccc(Cl)c(N(=O)=O)c1	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
99-56-9	4-Nitro-o-Phenylenediamine	Nc1ccc(N(=O)=O)cc1N	in vitro CA positive	in vitro CA positive	Nc1ccc(N(=O)=O)cc1N; Nc1cc(N(=O)=O)cc(O)c1N	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
99-57-0	2-Amino-4-Nitrophenol	Nc1cc(N(=O)=O)ccc1O	in vitro CA positive	in vitro CA positive	Nc1cc(N(=O)=O)ccc1O	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
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; Nc1c(O)cc(N(=O)=O)cc1O	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
5307-14-2	2-Nitro-p-Phenylenediamine	Nc1ccc(N)cc1N(=O)=O	in vitro CA positive	in vitro CA positive	Nc1ccc(N)cc1N(=O)=O; Nc1cc(O)c(N)c(N(=O)=O)c1	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
88-85-7	dinoseb	CCC(C)c1cc(N(=O)=O)cc(N(=O)=O)c1O	in vitro CA positive	in vitro CA positive	CCC(C)c1cc(N(=O)=O)cc(N)c1O; CCC(C)c1cc(N)cc(N(=O)=O)c1O; CCC(C)(O)c1cc(N(=O)=O)cc(N)c1O; CC(O)C(C)c1cc(N(=O)=O)cc(N)c1O; CCC(C)(O)c1cc(N)cc(N(=O)=O)c1O; CC(O)C(C)c1cc(N)cc(N(=O)=O)c1O	Dinoseb- Study Report, ECHA Europa, OECD Gideline 473, February 2006; http://apps.echa.europa.eu/registered/data/dossiers/DISS-9d9d5546-37af-1230-e044-00144f67d249/AGGR-5d90f38f-b418-4186-af54-407fd3c8d17b_DISS-9d9d5546-37af-1230-e044-00144f67d249.html#GEN_DATA_SOURCE_HD
4926-55-0	2-[(2-nitrophenyl)amino]ethanol	OCCNc1ccccc1N(=O)=O	in vitro CA positive	in vitro CA positive	OCCNc1ccccc1N(=O)=O	Scientific Committee on Consumer Safety SCCS OPINION ON HC Yellow n° 2 COLIPA n° B41.The SCCS adopted this opinion at its 8th plenary meeting of 21 September 2010
100-01-6	4-nitroaniline	Nc1ccc(N(=O)=O)cc1	in vitro CA positive	in vitro CA positive	Nc1ccc(N(=O)=O)cc1; 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
39300-45-3	dinocap	CCCCCCC(C)c1cc(N(=O)=O)cc(N(=O)=O)c1OC(=O)/C=C/C	in vitro CA negative	in vitro CA positive	CCCCCCC(C)c1cc(N(=O)=O)cc(N)c1O; CCCCCCC(C)c1cc(N)cc(N(=O)=O)c1O; CCCCCCC(C)(O)c1cc(N(=O)=O)cc(N)c1O; CC(O)CCCCC(C)c1cc(N(=O)=O)cc(N)c1O; CCCCCCC(C)(O)c1cc(N)cc(N(=O)=O)c1O; CC(O)CCCCC(C)c1cc(N)cc(N(=O)=O)c1O	Dinocap, Summary of Toxicological Data, California Department of Food and Agriculture Toxicology Branch; http://www.cdpr.ca.gov/docs/risk/toxsums/pdfs/344.pdf