phenolphthalin

Synonyms: "2-[bis(4-hydroxyphenyl)methyl]benzoic acid", "2-[bis(4-hydroxyphenyl)-methyl]benzoic acid", "alpha,alpha-bis(4-hydroxyphenyl)-o-toluic acid"

Source: phenolphthalin is a colorless reduced form of the common indicator phenolphthalein.

Identifiers:

IUPAC Name: 2-[bis(4-hydroxyphenyl)methyl]benzoic acid
CAS Number: 81-90-3
PubChem ID: 66494
InChiKey: FFFPYJTVNSSLBQ-UHFFFAOYSA-N
Canonical SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C(=O)O

Structural Properties:

Molecular Formula: C20H16O4
Molecular Weight: 320,3386

Pharmacophore Features:

Number of bond donors: 3
Number of bond acceptors: 4
Number of atoms different from hydrogen: 24

Downloads

2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)

Search Similar molecules

Similarity from: % to %

Toxicological Information

ACToR (Aggregated Computational Toxicology Resource)

Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors


Blair RM, Fang H, Branham WS, Hass BS, Dial SL, Moland CL, Tong W, Shi L, Perkins R, Sheehan DM. 2000. The estrogen receptor relative binding affinities of 188 natural and xenochemicals: structural diversity of ligands. Toxicol Sci 54(1):138-153.

External Links

Keywords


2D-structure

3D-structure

Jmol viewer