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:292
Name:simetryn
Description:
Labels:
CAS:1014-70-6
InChi Code:InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)

Properties

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

ValueSource or prediction
-3.63

experimental value

-3.73

QSAR: Model for Daphnia toxicity (Test set)