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:	1727
	Name:	3-methylbutanal
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: Isovaleraldehyde
	Labels:
	CAS:	590-86-3
	InChi Code:	InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3

Properties

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

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

Links to External Resources

Link	Resource description
DTXSID1021619	US EPA CompTox Dashboard