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_10
Name:2-Methylacrolein
Description:
Labels:
CAS:78-85-3
InChi Code:InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3

Properties

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

ValueSource or prediction
2.66

experimental value

2.89

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)