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Record Information
Version3.6
Creation Date2013-07-22 19:51:50 UTC
Update Date2016-02-11 08:19:29 UTC
HMDB IDHMDB61162
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Mononitrosopiperazine
DescriptionN-Mononitrosopiperazine is a metabolite of piperazine. Piperazine is an organic compound that consists of a six-membered ring containing two opposing nitrogen atoms. Piperazine exists as small alkaline deliquescent crystals with a saline taste. The piperazines are a broad class of chemical compounds, many with important pharmacological properties, which contain a core piperazine functional group. (Wikipedia)
Structure
Thumb
SynonymsNot Available
Chemical FormulaC5H10N2O
Average Molecular Weight114.1457
Monoisotopic Molecular Weight114.079312952
IUPAC Name4-nitrosopiperidine
Traditional Name4-nitrosopiperidine
CAS Registry NumberNot Available
SMILES
O=NC1CCNCC1
InChI Identifier
InChI=1S/C5H10N2O/c8-7-5-1-3-6-4-2-5/h5-6H,1-4H2
InChI KeyInChIKey=GYOBZYGGVLLHBK-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as nitrosopiperidines. These are piperidines with a nitroso functional group attached to the piperidine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassNitrosopiperidines
Direct ParentNitrosopiperidines
Alternative Parents
Substituents
  • 4-nitrosopiperidine
  • 4-aminopiperidine
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Secondary amine
  • Secondary aliphatic amine
  • C-nitroso compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • 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 Solubility28.6 mg/mLALOGPS
logP0.13ALOGPS
logP-0.4ChemAxon
logS-0.6ALOGPS
pKa (Strongest Acidic)17.37ChemAxon
pKa (Strongest Basic)10.11ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.46 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30 m3·mol-1ChemAxon
Polarizability11.95 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 IDDBMET00949
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 LinkHMDB61162
Metagene LinkHMDB61162
METLIN IDNot Available
PubChem Compound53864161
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available