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: | 84 | |
|---|---|---|
| Name: | methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Thiazopyr | |
| Labels: | ||
| CAS: | 117718-60-2 | |
| InChi Code: | InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3 |
Properties
M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.81 |
experimental value |
| 4.644 |
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 |
|---|---|
| 5.07 |
experimental value |
| 5.5683 |
Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1032488 | US EPA CompTox Dashboard |