10967/216 - QDB Compounds

QsarDB Repository

Benigni, R.; Conti, L.; Crebelli, R.; Rodomonte, A.; Vari’, M. R. Simple and α,β-unsaturated aldehydes: Correct prediction of genotoxic activity through structure-activity relationship models. Environ. Mol. Mutagen. 2005, 46, 268–280.

Compound

ID:Tab3_12
Name:2-Chloro-3,3-dimethylacrolein
Description:
Labels:
CAS:7364-09-2
InChi Code:InChI=1S/C5H7ClO/c1-4(2)5(6)3-7/h3H,1-2H3

Properties

logTA100: Mutagenic potency in strain TA100 [log(revertants/umol)]

ValueSource or prediction
4.63

experimental value

5.13

Eq3: Model for mutagenicityof α,β‐unsaturated aldehydes (Training set)

Mutagenicity: Mutagenic class

ValueSource or prediction
active

experimental value

active

Eq2: Mutagenic classification of α,β‐unsaturated aldehydes (Training set)