10967/215 - QDB Compounds

QsarDB Repository

Pérez-Garrido, A.; González, M. P.; Escudero, A. G. Halogenated derivatives QSAR model using spectral moments to predict haloacetic acids (HAA) mutagenicity. Bioorg. Med. Chem. 2008, 16, 5720–5732.

Compound

ID:3
Name:(Z)-2,4-Dichloro-3-formyl-2-butenoic acid
Description:
Labels:
CAS:
InChi Code:InChI=1S/C5H4Cl2O3/c6-1-3(2-8)4(7)5(9)10/h2H,1H2,(H,9,10)/b4-3+

Properties

logTA100: Mutagenic potency in strain TA100 [log(reversions/nmol)]

ValueSource or prediction
2.847

experimental value

2.809

Eq6: Model for haloacetic acids (Training set)