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: | 1611 | |
|---|---|---|
| Name: | (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: b-Ionone | |
| Labels: | ||
| CAS: | 79-77-6 | |
| InChi Code: | InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+ |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.58 |
experimental value |
| 4.7032 |
Tab2.Model_1: P. promelas LC50 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4021769 | US EPA CompTox Dashboard |