Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.
Compound
| ID: | 659 | |
|---|---|---|
| Name: | 3,5,5-trimethylcyclohex-2-en-1-one | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2-Cyclohexen-1-one. 3.5.5-trimethyl- | |
| Labels: | ||
| CAS: | 78-59-1 | |
| InChi Code: | InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 1.4 |
experimental value |
| 1.6869 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -1.289174539 |
experimental value |
| -0.8012 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8020759 | US EPA CompTox Dashboard |