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: | 5 | |
|---|---|---|
| Name: | (E)-2,4,4-Trichloro-3-(chloromethyl)-2-butenoic acid | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C5H4Cl4O2/c6-1-2(4(8)9)3(7)5(10)11/h4H,1H2,(H,10,11)/b3-2+ |
Properties
logTA100: Mutagenic potency in strain TA100 [log(reversions/nmol)]
| Value | Source or prediction |
|---|---|
| 3.466 |
experimental value |
| 3.143 |
Eq6: Model for haloacetic acids (Training set) |