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: | 2 | |
|---|---|---|
| Name: | (Z)-2,4,4-Trichloro-3-formyl-2-butenoic acid | |
| Description: | ||
| Labels: | ||
| CAS: | 117823-31-1 | |
| InChi Code: | InChI=1S/C5H3Cl3O3/c6-3(5(10)11)2(1-9)4(7)8/h1,4H,(H,10,11)/b3-2- |
Properties
logTA100: Mutagenic potency in strain TA100 [log(reversions/nmol)]
| Value | Source or prediction |
|---|---|
| 4.07 |
experimental value |
| 3.526 |
Eq6: Model for haloacetic acids (Training set) |