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:	1643
	Name:	1,4-dibutyl (2E)-but-2-enedioate
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: Dibutyl fumarate
	Labels:
	CAS:	105-75-9
	InChi Code:	InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7+

Properties

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

Value	Source or prediction
5.56	experimental value
4.5602	Tab2.Model_1: P. promelas LC50 (Training set)