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: | 1111 | |
|---|---|---|
| Name: | 4-[(2R)-dodecan-2-yl]benzene-1-sulfonic acid | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: C-12-2-LAS | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C18H30O3S/c1-3-4-5-6-7-8-9-10-11-16(2)17-12-14-18(15-13-17)22(19,20)21/h12-16H,3-11H2,1-2H3,(H,19,20,21)/t16-/m1/s1 |
Properties
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 0.340825461 |
experimental value |
| -0.4481 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |