CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference
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; OC(=O)C=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.
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