benzyl paraben

Synonyms: "benzylparaben", "benzyl 4-hydroxybenzoate", "benzyl p-hydroxybenzoate", "nipabenzyl", "parosept", "benzyl paraben", "benzyl parasept", "benzyl tegosept"

Source: benzyl paraben is used in the production of thermal fax paper.


IUPAC Name: benzyl 4-hydroxybenzoate
CAS Number: 94-18-8
PubChem ID: 7180
Canonical SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)O

Structural Properties:

Molecular Formula: C14H12O3
Molecular Weight: 228,2433

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 2
Number of atoms different from hydrogen: 17


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)

CTD (Comparative Toxicogenomics Database)

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.
Miller D, Wheals BB, Beresford N, Sumpter JP. 2001. Estrogenic activity of phenolic additives determined by an in vitro yeast bioassay. Environ Health Perspect 109(2):133-138.
Schultz TW, Sinks GD, Cronin MTD. 2000. Effect of substituent size and dimensionality on potency of phenolic xenoestrogens evaluated with a recombinant yeast assay. Environ Toxicol Chem 19(11):2637-2642.

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