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:	1136
	Name:	(1R,6S,13R)-16,17-dimethoxy-6-(prop-1-en-2-yl)-2,7,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: Rotenone
	Labels:
	CAS:	83-79-4
	InChi Code:	InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m0/s1

Properties

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

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

M5.logHLn: Biotransformation half-lives in fish

Value	Source or prediction
-0.589174539	experimental value
0.4001	Tab2.Model_5: Metab. biotransf. fish (Training set)