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	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.
57-06-7	Allyl isothiocyanate	C=CCN=C=S	in vitro CA positive	in vitro CA positive	C=CC=O	Galloway S., M. Armstrong, et al., Environ. Mol.Mutagenesis, !0(10), 1-35, (1987)
96-05-9	2-propenoic acid, 2-methyl-, 2-propen-1-yl ester	CC(=C)C(=O)OCC=C	in vitro CA positive	in vitro CA positive	C=CC=O	Elf Atochem, 1991, Chrmosomal Aberration assay with Allyl Metacrylate using Human Lymphosytes. Report No. CIT 7330. SIAM 10, Screening Information Data Base (SIDS). Available from: http://www.chem.unep/ch/irptc/sids/OECDSIDS/sidspub.html.
107-02-8	Acrolein	C=CC=O	in vitro CA positive	in vitro CA positive	C=CC=O	Ishidate, M., M. C. Harnois, T. Sofuni, A Comparative Analysis of Data on the Clastogenicity of 951 Chemical Substances Tested in Mammalian Cell Cultures, Mutat. Res. 195 (1988), 151 – 213
4170-30-3	Crotonaldehyde	CC=CC=O	in vitro CA positive	in vitro CA positive	CC=CC=O	Galloway, S.M., Armstrong, M.J., Reuben, C., Colman, S., Brown, B., Cannon, C., Bloom, A.D., Nakamura, F., Ahmed, M., Duk, S., Rimpo, J., Margolin, B.H., Resnick, M.A., Anderson, B., Zeiger, E., Chromosome aberrations and sister chromatid exchanges in Chinese hamster ovary cells: evaluations of 108 chemicals. Environ. Mol. Mutagen., 1987, 10 Suppl. 10, 1-175.
497-03-0	2-Methylcrotonaldehyde	CC=C(C)C=O	in vitro CA positive	in vitro CA positive	CC=C(C)C=O	EFSA Panel on Food Contact Material, Enzymes, Flavourings and Processing Aids (CEF); Scientific Opinion on Flavouring Group Evaluation 201Rev1: 2-Alkylated, aliphatic, acyclic alpha, beta-unsaturated aldehydes and precursors, with or without additional double-bonds, from chemical subgroup 1.1.2 of FGE.19. EFSA J., 2012, 10(5), 2749, [27 pp.]. doi:10.2903/j.efsa.2012.2749