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:	359
	Name:	2,4-dibutylbenzene-1,3-dicarboxylic acid
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: Di-n-butylisophthalate
	Labels:
	CAS:	10-06-0
	InChi Code:	InChI=1S/C16H22O4/c1-3-5-7-11-9-10-13(15(17)18)12(8-6-4-2)14(11)16(19)20/h9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20)

Properties

M6.pLC50: Fathead minnow toxicity as log(1/LC50) [-log(mmol/L)]

Value	Source or prediction
2.6	experimental value
2.5279	Tab2.Model_6: Esters P. promelas LC50 (Training set)