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O,O'-Dimethyl alpha-(2-chlorophenoxyacetoxy)-alpha-(furan-2-yl)-methylphosphonate ID: ALA2289477
Chembl Id: CHEMBL2289477
PubChem CID: 71524646
Max Phase: Preclinical
Molecular Formula: C15H16ClO7P
Molecular Weight: 374.71
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COP(=O)(OC)C(OC(=O)COc1ccccc1Cl)c1ccco1
Standard InChI: InChI=1S/C15H16ClO7P/c1-19-24(18,20-2)15(13-8-5-9-21-13)23-14(17)10-22-12-7-4-3-6-11(12)16/h3-9,15H,10H2,1-2H3
Standard InChI Key: HSGBAWILKNSFTH-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 374.71Molecular Weight (Monoisotopic): 374.0322AlogP: 4.04#Rotatable Bonds: 8Polar Surface Area: 84.20Molecular Species: NEUTRALHBA: 7HBD: 0#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 2.79CX LogD: 2.79Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.51Np Likeness Score: -1.08
References 1. He HW, Peng H, Wang T, Wang C, Yuan JL, Chen T, He J, Tan X.. (2013) α-(Substituted-phenoxyacetoxy)-α-heterocyclylmethylphosphonates: synthesis, herbicidal activity, inhibition on pyruvate dehydrogenase complex (PDHc), and application as postemergent herbicide against broadleaf weeds., 61 (10): [PMID:23398199 ] [10.1021/jf305153h ]