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:94
Name:10-hydroxy-(2,4,6,8)dodecatetraenal
Description:
Labels:
CAS:127072-60-0
InChi Code:InChI=1S/C12H16O2/c1-2-12(14)10-8-6-4-3-5-7-9-11-13/h3-12,14H,2H2,1H3/b5-3+,6-4+,9-7+,10-8+

Properties

AMES: Ames test mutagenicity class

ValueSource or prediction
mutagen

experimental value

non-mutagen

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