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: | 1965 | |
|---|---|---|
| Name: | (3Z)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 3-Penten-1,5-diol, 3-methyl-1,1,5,5-tetrakis(trifluoromethyl) | |
| Labels: | ||
| CAS: | 756-91-2 | |
| InChi Code: | InChI=1S/C10H8F12O2/c1-4(2-5(23,7(11,12)13)8(14,15)16)3-6(24,9(17,18)19)10(20,21)22/h2,23-24H,3H2,1H3/b4-2- |
Properties
M14.pLD50: Acute oral toxicity in rat as log(1/LD50) [-log(mmol/kg)] i
| Value | Source or prediction |
|---|---|
| 4.334 |
experimental value |
| 4.1277 |
Tab2.Model_14: PFC oral rat LD50 (Training set) |