isopropyl 4-hydroxybenzoate

Synonyms: "Isopropyl 4-hydroxybenzoate", "isopropylparaben", "isopropyl p-hydroxybenzoate", "isopropyl paraben", "propan-2-yl 4-hydroxybenzoate", "p-hydroxybenzoic acid isopropyl ester", "isopropylhydroxybenzoate", "4-hydroxybenzoic acid isopropyl ester", "p-oxybenzoesaureisopropylester", "1-methylethyl 4-hydroxybenzoate", "isopropyl-4-hydroxybenzoate".

Source: Isopropylparaben is in the parabens family of preservatives used by the food, pharmaceutical, and personal care products.

Identifiers:

IUPAC Name: propan-2-yl 4-hydroxybenzoate
CAS Number: 4191-73-5
PubChem ID: 20161
InChiKey: CMHMMKSPYOOVGI-UHFFFAOYSA-N
Canonical SMILES: CC(C)OC(=O)C1=CC=C(C=C1)O

Structural Properties:

Molecular Formula: C₁₀H₁₂O₃
Molecular Weight: 180.203

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 3
Number of atoms different from hydrogen: 13

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3D structure (.sdf)
3D structure (.mol2)
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Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors

Okubo T, Yokoyama Y, Kano K, Kano I. 2001. ER-dependent estrogenic activity of parabens assessed by proliferation of human breast cancer MCF-7 cells and expression of ER[alpha] and PR. Food Chem Toxicol 39(12):1225-1232. DOI: 10.1016/S0278-6915(01)00073-4. URL: https://www.sciencedirect.com/science/article/pii/S0278691501000734?via%3Dihub.
Terasaki M, Kamata R, Shiraishi F, Makino M. 2009. Evaluation of estrogenic activity of parabens and their chlorinated derivatives by using the yeast two-hybrid assay and the enzyme-linked immunosorbent assay. Environ Toxicol Chem 28(1):204-208. DOI: 10.1897/08-225.1. URL: http://onlinelibrary.wiley.com/doi/10.1897/08-225.1/full.
Vo TT, Jeung EB. 2009. An evaluation of estrogenic activity of parabens using uterine calbindin-d9k gene in an immature rat model. Toxicol Sci 112(1):68-77. DOI: 10.1093/toxsci/kfp176. URL: https://academic.oup.com/toxsci/article/112/1/68/1636403.