Dimecrotic acid

Synonyms: Dimecrotic acid, "2,4-Dimethoxy-beta-methylcinnamic acid", "(E)-3-(2,4-dimethoxyphenyl)but-2-enoic acid", "3-(2,4-Dimethoxyphenyl)but-2-enoic acid", "(2E)-3-(2,4-dimethoxyphenyl)but-2-enoic acid", "Dimecroate", "Acido dimecrotico", "Acidum dimecroticum", "Acide dimecrotrique", "Dimecrotic acid (INN)", "3-(2,4-Dimethoxyphenyl)-2-butenoic acid", "2,4-Dimethoxu-beta-methylzimtsaeure", "Molnia (TN)"

Source: Dimecrotic acid is used as an one active compound in antimalarial and toxoplasmic drug formulations.

Identifiers:

IUPAC Name: (E)-3-(2,4-dimethoxyphenyl)but-2-enoic acid
CAS Number: 7706-67-4
PubChem ID: 6445007
InChiKey: VNLOISSPTMDCIF-SOFGYWHQSA-N
Canonical SMILES: CC(=CC(=O)O)C1=C(C=C(C=C1)OC)OC

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

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