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Diclofop-methyl

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

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Identification

Generic Name
Diclofop-methyl
DrugBank Accession Number
DB13918
Background

Herbicide for control of wild oat & foxtails in cereal crops.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 341.186
Monoisotopic: 340.02691435
Chemical Formula
C16H14Cl2O4
Synonyms
  • Dichlorfop-methyl
  • Diclofop methyl
  • Diclosan
  • Hoegrass
  • Hoelon
  • Illoxan
  • Methyldiclofop
External IDs
  • BRN 2224754
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
9T8QCB25UO
CAS number
51338-27-3
InChI Key
BACHBFVBHLGWSL-UHFFFAOYSA-N
InChI
InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3
IUPAC Name
methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate
SMILES
COC(=O)C(C)OC1=CC=C(OC2=C(Cl)C=C(Cl)C=C2)C=C1

References

General References
Not Available
KEGG Compound
C11021
ChemSpider
36557
ChEBI
145412
ChEMBL
CHEMBL34474

Clinical Trials

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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00138 mg/mLALOGPS
logP5.13ALOGPS
logP4.72Chemaxon
logS-5.4ALOGPS
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area44.76 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity83.72 m3·mol-1Chemaxon
Polarizability32.78 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Mass Spectrum (Electron Ionization)MSsplash10-0zfu-5973000000-de9e4da22937b7ba7a9c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0536-0029000000-a48f61facfe9a2123afe
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-052r-9028000000-a57b3596cb341165a89b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0190000000-e0205e6806fb7c70963b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a59-9000000000-fc2ddb93e84fcdedfe39
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uxs-1391000000-c18d440c724b0d6eeaf1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-5f43550c9a5072d944e7
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-171.58578
predicted
DeepCCS 1.0 (2019)
[M+H]+173.94377
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.03694
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2017 22:21 / Updated at June 12, 2020 16:53