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: | 2 | |
|---|---|---|
| Name: | 1H-1,2,4-triazole | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 1,2,4-triazole | |
| Labels: | ||
| CAS: | 288-88-0 | |
| InChi Code: | InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5) |
Properties
M17.logKow: The octanol-water partition coefficient as log(Kow)
| Value | Source or prediction |
|---|---|
| -0.58 |
experimental value |
| 0.0304 |
Tab2.Model_17: (B)TAZ logKow (Training set) |
M21.pEC50: 72-h Algal toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.93 |
experimental value |
| 3.4842 |
Tab2.Model_21: (B)TAZ P. subcapitata EC50 (Training set) |
M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 2.84 |
experimental value |
| 3.514 |
Tab2.Model_22: (B)TAZ D.magna EC50 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6027131 | US EPA CompTox Dashboard |