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:2
Name:Benzene, 1-(chloromethyl)-4-nitro-
Description:
Labels:
CAS:100-14-1
InChi Code:InChI=1S/C7H6ClNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2

Properties

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

ValueSource or prediction
1.977

experimental value

2.25

QSAR: Model for acute toxicity (Training set)