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:	1657
	Name:	5-methylhexan-2-one
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: 5-Methyl-2-hexanone
	Labels:
	CAS:	110-12-3
	InChi Code:	InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3

Properties

M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]

Value	Source or prediction
2.86	experimental value
3.5711	Tab2.Model_1: P. promelas LC50 (Training set)

Links to External Resources

Link	Resource description
DTXSID5021914	US EPA CompTox Dashboard