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:	1621
	Name:	1-phenylbutane-1,3-dione
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: 1-Benzoylacetone
	Labels:
	CAS:	93-91-4
	InChi Code:	InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3

Properties

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

Value	Source or prediction
5.17	experimental value
4.0323	Tab2.Model_1: P. promelas LC50 (Training set)

Links to External Resources

Link	Resource description
DTXSID3021803	US EPA CompTox Dashboard