2,2-bis(4-hydroxy-3,5-dimethylphenyl)propane

Synonyms: "2,2-bis(4-hydroxy-3,5-dimethylphenyl)propane", "4,4'-(propane-2,2-diyl)bis(2,6-dimethylphenol)", "tetramethylbisphenol A", "4,4'-propane-2,2-diylbis(2,6-dimethylphenol)", "4,4'-isopropylidenebis(2,6-dimethylphenol)", "4-[1-(4-hydroxy-3,5-dimethylphenyl)-1-methylethyl]-2,6-dimethylphenol", "2,2-Bis(3,5-dimethyl-4-hydroxyphenyl)propane", "2,2-bis-(3,5-dimethyl-4-hydroxyphenyl)-propane".

Source: Tetramethylbisphenol A is used in the production of polycarbonate plastics.

Identifiers:

IUPAC Name: 4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol
CAS Number: 5613-46-7
PubChem ID: 79717
InChiKey: ODJUOZPKKHIEOZ-UHFFFAOYSA-N
Canonical SMILES: CC1=CC(=CC(=C1O)C)C(C)(C)C2=CC(=C(C(=C2)C)O)C

Structural Properties:

Molecular Formula: C₁₉H₂₄O₂
Molecular Weight: 284.399

Pharmacophore Features:

Number of bond donors: 2
Number of bond acceptors: 2
Number of atoms different from hydrogen: 21

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

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

Asano K, Ono A, Hashimoto S, Inoue T and Kanno J. 2002. Screening method of endocrine disrupting chemicals using a surface plasmon resonance sensor. Bunseki Kagaku 51:389-396. DOI: 10.2116/bunsekikagaku.51.389. URL: https://www.jstage.jst.go.jp/article/bunsekikagaku/51/6/51_6_389/_article.
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.
Zhang 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.