10967/177 - QDB Compounds

QsarDB Repository

Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.

Compound

ID:61
Name:N-tert-butyl-4-chloro-6-imino-1,6-dihydro-1,3,5-triazin-2-amine
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: Desethylterbutylazine
Labels:
CAS:30125-63-4
InChi Code:InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)

Properties

M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]

ValueSource or prediction
3.68

experimental value

3.5956

Tab2.Model_22: (B)TAZ D.magna EC50 (Training set)