10967/226 - QDB Compounds

QsarDB Repository

Tulp, I.; Tamm, T.; Karelson, G.; Dobchev, D.; Martin, D.; Tämm, K.; Savchenko, D.; Jänes, J.; Härk, E.; Kreegipuu, A.; Karelson, M. QSAR for acute oral toxicity of benzene derivatives - Acute Toxic Class Method. Q13-42-0029. Molcode Ltd., 2009.

Compound

ID:22
Name:Benzeneethanamine, N-ethyl-alpha-methyl-3-(trifluoromethyl)-
Description:
Labels:
CAS:458-24-2
InChi Code:InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3

Properties

pLD50: Mouse oral toxicity as log(1/LD50) [M]

ValueSource or prediction
3.25

experimental value

3.175

QSAR: Model for acute toxicity (Training set)