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Compounds
ALA2289467

dimethyl acetylphosphonate

ID: ALA2289467

Cas Number: 17674-28-1

PubChem CID: 2785315

Max Phase: Preclinical

Molecular Formula: C4H9O4P

Molecular Weight: 152.09

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COP(=O)(OC)C(C)=O

Standard InChI: InChI=1S/C4H9O4P/c1-4(5)9(6,7-2)8-3/h1-3H3

Standard InChI Key: RJTQMWKXFLVXPU-UHFFFAOYSA-N

Molfile:

     RDKit          2D

  9  8  0  0  0  0  0  0  0  0999 V2000
   10.3074  -22.7708    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.5921  -23.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3438  -21.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0058  -23.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0114  -22.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5855  -23.9932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8876  -22.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7222  -22.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9901  -24.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  5  8  1  0
  4  9  1  0
M  END

Alternative Forms

Parent:

ALA2289467
DIMETHYL ACETYLPHOSPHONATE

Associated Targets(non-human)

Brassica rapa subsp. oleifera (1696 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: 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: 152.09	Molecular Weight (Monoisotopic): 152.0238	AlogP: 1.02	#Rotatable Bonds: 3
Polar Surface Area: 52.60	Molecular Species: NEUTRAL	HBA: 4	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: -0.26	CX LogD: -0.26
Aromatic Rings: ┄	Heavy Atoms: 9	QED Weighted: 0.57	Np Likeness Score: 0.08

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]

Source

Source(1):

Scientific Literature

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