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: 222.237

Pharmacophore Features:

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

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2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)

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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.