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:17
Name:1-isothiocyanatobutane
Description:
Labels:
CAS:592-82-5
InChi Code:InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3

Properties

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

ValueSource or prediction
-5.43

experimental value

-4.43

QSAR: Model for Daphnia toxicity (Tarining set)