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: | 76 | |
|---|---|---|
| Name: | [6-(difluoromethyl)-4-(2-methylpropyl)-5-[(methylsulfanyl)carbonyl]-2-(trifluoromethyl)pyridin-3-yl](methylsulfanyl)methanone | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Dithiopyr | |
| Labels: | ||
| CAS: | 97886-45-8 | |
| InChi Code: | InChI=1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3 |
Properties
M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.46 |
experimental value |
| 4.2213 |
Tab2.Model_22: (B)TAZ D.magna EC50 (Training set) |
M23.pLC50: 96-h Rainbow trout toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 6.05 |
experimental value |
| 5.9627 |
Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set) |