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: | 286 | |
|---|---|---|
| Name: | 4-(2,4,4-trimethylpentan-2-yl)phenol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Phenol. 4-(1.1.3.3-tetramethylbutyl)- | |
| Labels: | ||
| CAS: | 140-66-9 | |
| InChi Code: | InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3 |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| -1.82 |
experimental value |
| -1.6815 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -0.039174539 |
experimental value |
| -0.2986 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9022360 | US EPA CompTox Dashboard |