Salicylic acid, valerate

Synonyms: 2-Valeryloxybenzoic acid, "Salicylic acid, valerate", "Valerylsalicylic acid", "Valeroyl Salicylate", "2-pentanoyloxybenzoic acid", "2-(pentanoyloxy)benzoic acid", "valerylsalicylate", "vsa", "O-valerylsalicylic acid", "O-pentanoylsalicylic acid"

Source: Salicylic acid, valerate is a cyclooxygenase 1 inhibitor.

Identifiers:

IUPAC Name: 2-pentanoyloxybenzoic acid
CAS Number: 64206-54-8
PubChem ID: 135269
InChiKey: WJHZBTMHUNVIKC-UHFFFAOYSA-N
Canonical SMILES: CCCCC(=O)OC1=CC=CC=C1C(=O)O

Structural Properties:

Molecular Formula: C₁₂H₁₄O₄
Molecular Weight: 222,240

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 4
Number of atoms different from hydrogen: 16

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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