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: | 78 | |
|---|---|---|
| Name: | 4-methyl-N-phenyl-6-(prop-1-yn-1-yl)pyrimidin-2-amine | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Mepanipyrim | |
| Labels: | ||
| CAS: | 110235-47-7 | |
| InChi Code: | InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17) |
Properties
M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 5.55 |
experimental value |
| 4.6871 |
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 |
|---|---|
| 5.48 |
experimental value |
| 4.1707 |
Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4042121 | US EPA CompTox Dashboard |