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:20
Name:3-Chloro-1-propene
Description:
Labels:
CAS:107-05-1
InChi Code:InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2

Properties

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

ValueSource or prediction
-2.326

experimental value

-1.253

Eq6: Model for haloacetic acids (Training set)