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: | 1594 | |
|---|---|---|
| Name: | 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Caffeine | |
| Labels: | ||
| CAS: | 58-08-2 | |
| InChi Code: | InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.11 |
experimental value |
| 2.2742 |
Tab2.Model_1: P. promelas LC50 (Training set) |