10967/217 - QDB Compounds

QsarDB Repository

Pérez-Garrido, A.; Helguera, A. M.; López, G. C.; Cordeiro, M. N. D. S.; Escudero, A. G. A topological substructural molecular design approach for predicting mutagenesis end-points of α, β-unsaturated carbonyl compounds. Toxicology 2010, 268, 64–77.

Compound

ID:26
Name:Trans-2-heptenal
Description:
Labels:
CAS:18829-55-5
InChi Code:InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+

Properties

AMES: Ames test mutagenicity class

ValueSource or prediction
mutagen

experimental value

non-mutagen

Eq6: Model for α,β-unsaturated carbonyl compounds (Training set)