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:	220
	Name:	4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]phenol
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: Hexestrol
	Labels:
	CAS:	84-16-2
	InChi Code:	InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+

Properties

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

Value	Source or prediction
2.48	experimental value
0.6775	Tab2.Model_4: EDC estrogen receptor binding (Training set)