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:	330
	Name:	3,3-bis(4-hydroxyphenyl)-3H-2,1λ⁶-benzoxathiole-1,1-dione
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: Phenol red
	Labels:
	CAS:	143-74-8
	InChi Code:	InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H

Properties

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

Value	Source or prediction
-3.25	experimental value
-3.0139	Tab2.Model_4: EDC estrogen receptor binding (Training set)