4,4'-(1-phenylethylidene)bisphenol

Synonyms: "4,4'-(1-phenylethane-1,1-diyl)diphenol", "4,4'-(1-Phenylethylidene)bisphenol", "Bisphenol AP", "4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenol", "4,4'-(1-Phenylethylidene) biphenol", "4,4'-(alpha-Methylbenzylidene)bisphenol", "Phenol, 4,4'-(1-phenylethylidene)bis-", "4-[1-(4-hydroxyphenyl)-1-phenyl-ethyl]phenol", "VOWWYDCFAISREI-UHFFFAOYSA-N", "4,4-(1-Phenylethylidene) biphenol", "4,4-(1-phenylethane-1,1-diyl)diphenol", "1,1-Bis(4-hydroxyphenyl)-1-phenylethane".

Source: Bisphenol AP is a plasticizer used as an alternative of bisphenol a.

Identifiers:

IUPAC Name: 4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenol
CAS Number: 1571-75-1
PubChem ID: 623849
InChiKey: VOWWYDCFAISREI-UHFFFAOYSA-N
Canonical SMILES: CC(C1=CC=CC=C1)(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O

Structural Properties:

Molecular Formula: C₂₀H₁₈O₂
Molecular Weight: 290.362

Pharmacophore Features:

Number of bond donors: 2
Number of bond acceptors: 2
Number of atoms different from hydrogen: 22

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3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
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Coleman KP, Toscano WA, Jr., Wiese TE. 2003. Qsar models of the in vitro estrogen activity of bisphenol a analogs. QSAR Comb Sci 22:78-88 DOI: 10.1002/qsar.200390008. URL: http://onlinelibrary.wiley.com/doi/10.1002/qsar.200390008/abstract.
Kobayashi S, Shinohara H, Tabata K, Yamamoto N and Miyai N. 2006. Stereo structure-controlled and electronic structure-controlled estrogen-like chemicals to design and develop non-estrogenic bisphenol A analogs based on chemical hardness concept. Chem. Pharm. Bull. 54(12):1633-1638. DOI: 10.1248/cpb.54.1633. URL: https://www.jstage.jst.go.jp/article/cpb/54/12/54_12_1633/_articleZhang HC, Hu XL, Yin DQ, Lin ZF. 2011. Development of molecular docking-based binding energy to predict the joint effect of BPA and its analogs. Hum Exp Toxicol 30(4):318-327. DOI: 10.1177/0960327110372400. URL: http://journals.sagepub.com/doi/abs/10.1177/0960327110372400?url_ver=Z39.88-2003&rfr_id=ori:rid:crossref.org&rfr_dat=cr_pub%3dpubmed.