10967/229 - 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 toxicity to Daphnia magna. Q13-31-0060. 2010.

Compound

ID:74
Name:isothiocyanatobenzene
Description:
Labels:
CAS:103-72-0
InChi Code:InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H

Properties

logLC50: 48-h Daphnia toxicity as log(LC50) [mol/L]

ValueSource or prediction
-6.13

experimental value

-4.98

QSAR: Model for Daphnia toxicity (Tarining set)