NAV

Dimethyl carbate

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

Identification

Generic Name
Dimethyl carbate
DrugBank Accession Number
DB13204
Background

Dimethyl carbate is used as an insect repellant.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 210.229
Monoisotopic: 210.089208931
Chemical Formula
C11H14O4
Synonyms
  • Dimethylcarbate
External IDs
  • NSC-196235
  • NSC-46419
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

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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

ATC Codes
P03BX05 — Dimethylcarbate
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Dicarboxylic acids and derivatives
Direct Parent
Dicarboxylic acids and derivatives
Alternative Parents
Methyl esters / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic homopolycyclic compound / Carbonyl group / Carboxylic acid ester / Dicarboxylic acid or derivatives / Hydrocarbon derivative / Methyl ester / Organic oxide / Organic oxygen compound / Organooxygen compound
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
BN2PH0TQOD
CAS number
39589-98-5
InChI Key
VGQLNJWOULYVFV-SPJNRGJMSA-N
InChI
InChI=1S/C11H14O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h3-4,6-9H,5H2,1-2H3/t6-,7+,8-,9+
IUPAC Name
2,3-dimethyl (1R,2S,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILES
COC(=O)[C@H]1[C@@H]2C[C@@H](C=C2)[C@H]1C(=O)OC

References

General References
Not Available
ChemSpider
10430159
ChEBI
136029
ZINC
ZINC000001678112
Wikipedia
Dimethyl_carbate

Clinical Trials

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PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility4.92 mg/mLALOGPS
logP1.07ALOGPS
logP0.71Chemaxon
logS-1.6ALOGPS
pKa (Strongest Basic)-6.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area52.6 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity53.43 m3·mol-1Chemaxon
Polarizability21.08 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
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0gbi-4900000000-d80f537febffc42a200d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-02t9-1940000000-672a244231ce7fdb61ad
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pb9-3790000000-aa6a3340dee938ca65a2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9400000000-54a14932d6c653819c5f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00or-1900000000-a901e97455403d1041ea
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9400000000-1f6de70ad48eedb76382
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-056u-9200000000-c6744b73433aafcfd54b
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]-158.10588
predicted
DeepCCS 1.0 (2019)
[M+H]+160.46431
predicted
DeepCCS 1.0 (2019)
[M+Na]+166.61143
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:37 / Updated at June 12, 2020 16:53