10967/195 - QDB Compounds

QsarDB Repository

Furuhama, A.; Hasunuma, K.; Aoki, Y. Interspecies quantitative structure–activity–activity relationships (QSAARs) for prediction of acute aquatic toxicity of aromatic amines and phenols. SAR QSAR Environ. Res. 2015, 26, 301–323.

Compound

ID:Tab2_52
Name:Malachite green
Description:CAS number corresponds to the chloride salt
Labels:
CAS:569-64-2
InChi Code:InChI=1S/C23H25ClN2/c1-25(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)26(3,4)24/h5-17H,1-4H3

Properties

pEC50: 72-h acute algae toxicity as log(1/EC50) [-log(mmol/L)]

ValueSource or prediction
2.52

experimental value

3.56

Eq.4: Model for aromatic amines and phenols (algae) (Training set)