monobutyl phthalate

Synonyms: "mono-n-butyl phthalate", "butyl hydrogen phthalate", "phthalic acid", "monobutyl ester", "2-(butoxycarbonyl)benzoic acid"

Source: monobutyl phthalate is a metabolite of dibutyl phthalate, which is a plasticizer and solvent.

Identifiers:

IUPAC Name: 2-butoxycarbonylbenzoic acid
CAS Number: 131-70-4
PubChem ID: 8575
InChiKey: YZBOVSFWWNVKRJ-UHFFFAOYSA-N
Canonical SMILES: CCCCOC(=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)

CTD (Comparative Toxicogenomics Database)

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


Cater BR, Cook MW, Gangolli SD, Grasso P. 1977. Studies on dibutyl phthalate-induced testicular atrophy in the rat: effect on zinc metabolism. Toxicol Appl Pharmacol 41(3):609-618.

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