10967/222 - 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 algae toxicity of benzene derivatives. Q13-32-0028. Molcode Ltd., 2009.

Compound

ID:77
Name:2-heptanone
Description:
Labels:
CAS:110-43-0
InChi Code:InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3

Properties

pEC50: Algal toxicity as log(1/EC50) [mM]

ValueSource or prediction
-1.18

experimental value

-1.447

QSAR: Model for algal toxicity (Test set)