CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference
117-39-5	Quercetin	Oc1ccc(C2=C(O)C(=O)c3c(cc(O)cc3O)O2)cc1O	in vitro CA positive	in vitro CA positive	OC1=CC(=C2C(=O)C(=O)c3c(cc(O)cc3O)O2)C=CC1=O	Danish EPA Inventory, Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test In Vitro, Revised Edition. Life-Science Information Center; Tokyo, Japan.
11121-48-5	C. I. acid red 94; Rose Bengal	O=C1C(I)=CC2=C(c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O{-}.K{+})c3cc(I)c(O{-}.K{+})c(I)c3OC2=C1I	in vitro CA positive	in vitro CA positive	Oc1c(I)cc2c(c1I)OC1=C(I)C(=O)C(I)=CC1=C2c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(O)=O; Oc1c(I)cc2c(c1I)OC1=C(I)C(=O)C(I)=CC1=C2c1c(Cl)c(Cl)c(O)c(Cl)c1C(O)=O; Oc1c(I)cc2c(c1I)OC1=C(I)C(=O)C(I)=CC1=C2c1c(Cl)c(O)c(Cl)c(Cl)c1C(O)=O	William Au and T. C. Hsu, Studies on the Clastogenic Effects of Biologic Stains and Dyes, Environmental Mutagenesis 1: 27-35 (1979); M. Ishidate Jr., M.C. Harnois and T. Sofuni, A comparative analysis of data on the clastogenicity of 951 chemical substances tested in mammalian cell cultures. Mutation Research, 195 (1988) 151-213
16423-68-0	Erythrosine sodium	O=C1C(I)=CC2=C(c3ccccc3C(=O)O{-}.[Na]{+})c3cc(I)c(O{-}.[Na]{+})c(I)c3OC2=C1I	in vitro CA positive	in vitro CA positive	Oc1c(I)cc2c(c1I)OC1=C(I)C(=O)C(I)=CC1=C2c1ccccc1C(O)=O	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan