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Record Information
Version4.0
Creation Date2013-07-04 19:01:23 UTC
Update Date2017-09-27 08:43:55 UTC
HMDB IDHMDB0060817
Secondary Accession Numbers
  • HMDB60817
Metabolite Identification
Common NameDiethylcarbamazine N-oxide
DescriptionDiethylcarbamazine N-oxide is a metabolite of diethylcarbamazine. Diethylcarbamazine (DEC) is an anthelmintic drug that does not resemble other antiparasitic compounds. It is a synthetic organic compound which is highly specific for several parasites and does not contain any toxic metallic elements. (Wikipedia)
Structure
Thumb
Synonyms
ValueSource
DEC N-oxideMeSH
Diethylcarbamazine-N-oxideMeSH
Chemical FormulaC10H21N3O2
Average Molecular Weight215.2926
Monoisotopic Molecular Weight215.163376931
IUPAC Name4-(diethylcarbamoyl)-1-methylpiperazin-1-ium-1-olate
Traditional Name4-(diethylcarbamoyl)-1-methylpiperazin-1-ium-1-olate
CAS Registry Number34812-73-2
SMILES
CCN(CC)C(=O)N1CC[N+](C)([O-])CC1
InChI Identifier
InChI=1S/C10H21N3O2/c1-4-11(5-2)10(14)12-6-8-13(3,15)9-7-12/h4-9H2,1-3H3
InChI KeyKAJAFGMERLXELG-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as piperazine carboxamides. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxamide group.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassDiazinanes
Direct ParentPiperazine carboxamides
Alternative Parents
Substituents
  • Piperazine-1-carboxamide
  • N-methylpiperazine
  • N-alkylpiperazine
  • Trialkyl amine oxide
  • Urea
  • Carbonic acid derivative
  • Azacycle
  • Trisubstituted n-oxide
  • N-oxide
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological Location:

  Subcellular:

  Biofluid and excreta:

  Organ and components:

Source:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility113 g/LALOGPS
logP-1.4ALOGPS
logP-1ChemAxon
logS-0.28ALOGPS
pKa (Strongest Basic)2.68ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area50.43 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity60.32 m³·mol⁻¹ChemAxon
Polarizability23.77 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
NameSMPDB/PathwhizKEGG
No entries found
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not Quantified Not AvailableNot AvailableNormal
    details
    UrineExpected but not Quantified Not AvailableNot AvailableNormal
      details
      Abnormal Concentrations
      Not Available
      Associated Disorders and Diseases
      Disease ReferencesNone
      Associated OMIM IDsNone
      DrugBank IDNot Available
      DrugBank Metabolite IDDBMET00836
      Phenol Explorer Compound IDNot Available
      Phenol Explorer Metabolite IDNot Available
      FoodDB IDNot Available
      KNApSAcK IDNot Available
      Chemspider IDNot Available
      KEGG Compound IDNot Available
      BioCyc IDNot Available
      BiGG IDNot Available
      Wikipedia LinkNot Available
      METLIN IDNot Available
      PubChem Compound161840
      PDB IDNot Available
      ChEBI IDNot Available
      References
      Synthesis ReferenceNot Available
      Material Safety Data Sheet (MSDS)Not Available
      General ReferencesNot Available