heptyl 4-hydroxybenzoate

Synonyms: "heptylparaben", "n-heptyl 4-hydroxybenzoate", "heptyl paraben", "heptyl p-hydroxybenzoate", "nipaheptyl", "n-Heptyl p-hydroxybenzoate", "p-Hydroxybenzoic acid heptyl ester", "p-oxybenzoesaureheptylester".

Source: Heptyl 4-hydroxybenzoate is a preservative and antimicrobial agent used as food additive.

Identifiers:

IUPAC Name: heptyl 4-hydroxybenzoate
CAS Number: 1085-12-7
PubChem ID: 14138
InChiKey: ZTJORNVITHUQJA-UHFFFAOYSA-N
Canonical SMILES: CCCCCCCOC(=O)C1=CC=C(C=C1)O

Structural Properties:

Molecular Formula: C₁₄H₂₀O₃
Molecular Weight: 236.311

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 3
Number of atoms different from hydrogen: 17

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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. DOI: 10.1093/toxsci/54.1.138. URL: https://academic.oup.com/toxsci/article/54/1/138/1670624.