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:	231
	Name:	4-[(3R,4S)-4-(3,4-dihydroxyphenyl)hexan-3-yl]benzene-1,2-diol
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: 3,3'-Dihydroxyhexestrol
	Labels:
	CAS:	79199-51-2
	InChi Code:	InChI=1S/C18H22O4/c1-3-13(11-5-7-15(19)17(21)9-11)14(4-2)12-6-8-16(20)18(22)10-12/h5-10,13-14,19-22H,3-4H2,1-2H3/t13-,14+

Properties

M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)

Value	Source or prediction
1.19	experimental value
1.2512	Tab2.Model_4: EDC estrogen receptor binding (Training set)