MCPA

Synonyms: 2-methyl-4-chlorophenoxyacetic acid, "agroxone", "metaxon", "zelan", "(4-chloro-2-methylphenoxy)acetic acid", "bordermaster", "agroxon", "chiptox"

Source: MCPA is a systemic phenoxy herbicide.

Identifiers:

IUPAC Name: 2-(4-chloro-2-methylphenoxy)acetic acid
CAS Number: 94-74-6
PubChem ID: 7204
InChiKey: WHKUVVPPKQRRBV-UHFFFAOYSA-N
Canonical SMILES: CC1=C(C=CC(=C1)Cl)OCC(=O)O

Structural Properties:

Molecular Formula: C₉H₉ClO₃
Molecular Weight: 200.62

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 3
Number of atoms different from hydrogen: 13

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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 Emerging Contaminant

Osorio, V., Schriks, M., Vughs, D., de Voogt, P., Kolkman, A. (2018). A novel sample preparation procedure for effect-directed analysis of micro-contaminants of emerging concern in surface waters. Talanta 186, 527?537.

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2D-structure

3D-structure