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Record Information
Version3.6
Creation Date2013-07-04 19:01:23 UTC
Update Date2016-02-11 08:13:25 UTC
HMDB IDHMDB60817
Secondary Accession NumbersNone
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
SynonymsNot Available
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 KeyInChIKey=KAJAFGMERLXELG-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as piperazine carboxamides. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxamide group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazinanes
Sub ClassPiperazines
Direct ParentPiperazine carboxamides
Alternative Parents
Substituents
  • Piperazine-1-carboxamide
  • N-alkylpiperazine
  • N-methylpiperazine
  • Urea
  • Tertiary amine
  • Azacycle
  • Trisubstituted n-oxide
  • N-oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organic zwitterion
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
Biofunction
  • Waste products
ApplicationNot Available
Cellular locations
  • Cytoplasm
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 Solubility113.0 mg/mLALOGPS
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 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity60.32 m3·mol-1ChemAxon
Polarizability23.77 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
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
NuGOwiki LinkHMDB60817
Metagene LinkHMDB60817
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