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: | 1966 | |
|---|---|---|
| Name: | 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 4,4'-(hexafluoroisopropylidene)diphenol | |
| Labels: | ||
| CAS: | 1478-61-1 | |
| InChi Code: | InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H |
Properties
M14.pLD50: Acute oral toxicity in rat as log(1/LD50) [-log(mmol/kg)] i
| Value | Source or prediction |
|---|---|
| 1.995 |
experimental value |
| 1.9342 |
Tab2.Model_14: PFC oral rat LD50 (Training set) |