2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid

Synonyms: Mehp, "Mono(2-ethylhexyl) phthalate", "Mono(2-ethylhexyl)phthalate", "2-Ethylhexyl hydrogen phthalate", "phthalic acid mono-2-ethylhexyl ester", "Monoethylhexyl phthalate", "mono-2-ethylhexyl phthalate", "Mono-(2-ethylhexyl)phthalate", "(2-Ethylhexyl) hydrogen phthalate", "BAR 1", "1,2-Benzenedicarboxylic acid, mono(2-ethylhexyl) ester", "Phthalate, mono(2-ethylhexyl)", "2-(2-ethylhexoxycarbonyl)benzoic acid", "Monoethylhexyl phthalic acid"

Source: mono-2-(ethylhexyl)phthalate is a metabolite of di-(2-ethylhexyl) phthalate (DEHP).

Identifiers:

IUPAC Name: 2-(2-ethylhexoxycarbonyl)benzoic acid
CAS Number: 4376-20-9
PubChem ID: 20393
InChiKey: DJDSLBVSSOQSLW-UHFFFAOYSA-N
Canonical SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O

Structural Properties:

Molecular Formula: C₁₆H₂₂O₄
Molecular Weight: 278,340

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 4
Number of atoms different from hydrogen: 20

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3D structure (.sdf)
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Evidence Supporting This Chemical as an Emerging Contaminant

Syakti, A. D., Ahmed, M. M., Hidayati, N. V., Hilmi, E., Sulystyo, I., Piram, A., & Doumenq, P. (2013). Screening of emerging pollutants in the mangrove of Segara Anakan Nature Reserve, Indonesia. IERI Procedia, 5, 216-222.

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2D-structure

3D-structure