mono-sec-butyl phthalate

Synonyms: "2-[(butan-2-yloxy)carbonyl]benzoic acid", "phthalic acid, mono-sec-butyl ester", "1,2-benzenedicarboxylic acid, mono(1-methylpropyl) ester"

Source: mono-sec-butyl phthalate is a metabolite of butyl benzyl phthalate, which is mostly used as a plasticizer for PVC.

Identifiers:

IUPAC Name: 2-butan-2-yloxycarbonylbenzoic acid
CAS Number: 53623-59-9
PubChem ID: 97701
InChiKey: USZVTXIEQADBGH-UHFFFAOYSA-N
Canonical SMILES: CCC(C)OC(=O)C1=CC=CC=C1C(=O)O

Structural Properties:

Molecular Formula: C12H14O4
Molecular Weight: 222,2372

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 3
Number of atoms different from hydrogen: 16

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Toxicological Information

ACToR (Aggregated Computational Toxicology Resource)

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


Hurst CH, Waxman DJ. 2003. Activation of PPARalpha and PPARgamma by environmental phthalate monoesters. Toxicol Sci 74(2):297-308.

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Keywords


2D-structure

3D-structure

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