diphenolic acid

Synonyms: "4,4-bis(4-hydroxyphenyl)pentanoic acid", "4,4-bis(4-hydroxyphenyl)valeric acid", "4,4-bis(p-hydroxyphenyl)pentanoic acid"

Source: diphenolic acid is used as an additive in the production of polycarbonates, as replacement for Bisphenol A.


IUPAC Name: 4,4-bis(4-hydroxyphenyl)pentanoic acid
CAS Number: 126-00-1
PubChem ID: 67174
Canonical SMILES: CC(CCC(=O)O)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O

Structural Properties:

Molecular Formula: C17H18O4
Molecular Weight: 286,3224

Pharmacophore Features:

Number of bond donors: 3
Number of bond acceptors: 4
Number of atoms different from hydrogen: 21


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

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Toxicological Information

ACToR (Aggregated Computational Toxicology Resource)

CCRIS (Chemical Carcinogenesis Research Information System)

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.

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