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: | 1236 | |
|---|---|---|
| Name: | 2,4,6-trimethylphenol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2,4,6-Trimethylphenol | |
| Labels: | ||
| CAS: | 527-60-6 | |
| InChi Code: | InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.02 |
experimental value |
| 4.1473 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -1.299174539 |
experimental value |
| -0.9421 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7022049 | US EPA CompTox Dashboard |