CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference
107-19-7	2-propyn-1-ol (propargyl alcohol)	C#CCO	in vitro CA positive	in vitro CA positive	C#CC=O	D.H. Blakey, K.L. Maus, R. Bell, J. Bayley, G.R. Douglas, E.R. Nestmann, Mutagenic Activity of 3 Industrial Chemicals in a Battery of In Vitro and In Vivo Tests, Mutat. Res. 320 (1994) 273-283.