CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference
611-06-3	2,4-Dichloronitrobenzene	O=N(=O)c1ccc(Cl)cc1Cl	in vitro CA negative	in vitro CA positive	O=N(=O)c1ccc(Cl)cc1Cl	NIHS Japan
2608-48-2	5-(4-nitrophenyl)-2,4-pentadienal; 5-(4-nitrophenyl)-2,4-pentadien-1-al (nppd); 5-(4-nitrophenyl)-2,4-pentadien-1-al	O=CC=CC=Cc1ccc(N(=O)=O)cc1	in vitro CA negative	in vitro CA positive	O=CC=CC=Cc1ccc(N(=O)=O)cc1	Zeiger, E., Shelby, M.D., Ivett, J., McFee, A.F., Mutagenicity testing of 5-(4-nitrophenyl)-2,4-pentadien-1-al (spy dust) and its metabolites in vitro and in vivo. Environ. Mutagen., 1987, 9(3), 269-280.
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	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
100-00-5	1-Chloro-4-nitrobenzene	O=N(=O)c1ccc(Cl)cc1	in vitro CA positive	in vitro CA positive	O=N(=O)c1ccc(Cl)cc1	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
99-54-7	3,4-dichloronitrobenzene	O=N(=O)c1ccc(Cl)c(Cl)c1	in vitro CA positive	in vitro CA positive	O=N(=O)c1ccc(Cl)c(Cl)c1	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