octylphenol

Synonyms: "octyl phenol", "tert-octylphenol", "o-tert-octylphenol", "2-(1,1,3,3-tetramethylbutyl)phenol", "2-(1,1,3,3-tetramethylbutyl)phenol", "2-(2,4,4-trimethylpentan-2-yl)phenol"

Source: octylphenol is used in the production of phenolic resins and lacquers.

Identifiers:

IUPAC Name: 2-(2,4,4-trimethylpentan-2-yl)phenol
CAS Number: 67554-50-1
PubChem ID: 62530
InChiKey: XSXWOBXNYNULJG-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)CC(C)(C)C1=CC=CC=C1O

Structural Properties:

Molecular Formula: C₁₄H₂₂O
Molecular Weight: 206.324

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 1
Number of atoms different from hydrogen: 15

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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

Fan WQ, Yanase T, Morinaga H, Gondo S, Okabe T, Nomura M, Komatsu T, Morohashi K-I, Hayes TB, Takayanagi R, Nawata H. 2007. Atrazine-induced aromatase expression is SF-1 dependent: implications for endocrine disruption in wildlife and reproductive cancers in humans. Environ Health Perspect 115(5):720-727.