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Showing metabocard for 1-Nitrohexane (HMDB0013812)

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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-05-18 15:59:03 UTC
Update Date2019-07-23 05:59:22 UTC
HMDB IDHMDB0013812
Secondary Accession Numbers
  • HMDB13812
Metabolite Identification
Common Name1-Nitrohexane
Description1-Nitrohexane belongs to the class of organic compounds known as organic nitro compounds. Organic nitro compounds are compounds having the nitro group, -NO2 (free valence on nitrogen), which may be attached to carbon, nitrogen (as in nitramines), or oxygen (as in nitrates), among other elements (in the absence of specification, C-nitro compounds are usually implied). 1-Nitrohexane is a very weakly acidic compound (based on its pKa). 1-nitrohexane is oxidized by the enzyme flavoenzyme nitroalkane oxidase (PMID 19265437 ).
Structure
Data?1563861562
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
NitrohexaneHMDB
Chemical FormulaC6H14NO2
Average Molecular Weight132.1809
Monoisotopic Molecular Weight132.102453697
IUPAC Namehexyl(hydroxy)oxoazanium
Traditional Namehexyl(hydroxy)oxoazanium
CAS Registry Number646-14-0
SMILES
CCCCCC[N+](O)=O
InChI Identifier
InChI=1S/C6H14NO2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/q+1
InChI KeyRPBWECFHDHMPJN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as organic nitro compounds. Organic nitro compounds are compounds having the nitro group, -NO2 (free valence on nitrogen), which may be attached to carbon, nitrogen (as in nitramines), or oxygen (as in nitrates), among other elements (in the absence of specification, C-nitro compounds are usually implied).
KingdomOrganic compounds
Super ClassOrganic 1,3-dipolar compounds
ClassAllyl-type 1,3-dipolar organic compounds
Sub ClassOrganic nitro compounds
Direct ParentOrganic nitro compounds
Alternative Parents
Substituents
  • Organic nitro compound
  • N-organohydroxylamine
  • Organic oxoazanium
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point193 °CNot Available
Water SolubilityNot AvailableNot Available
LogP2.70Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.97 g/LALOGPS
logP0.37ALOGPS
logP-1.2ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)8.95ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area40.31 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.78 m³·mol⁻¹ChemAxon
Polarizability14.94 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05ox-9000000000-7219ade3cc748a1f35e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-3900000000-732e82a097bb42ccf379Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9100000000-1cb901be051ea59ba9f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-9000000000-f5823a3cf8587200b617Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not Quantified Adult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound 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 CompoundNot Available
PDB IDNot Available
ChEBI ID89185
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Heroux A, Bozinovski DM, Valley MP, Fitzpatrick PF, Orville AM: Crystal structures of intermediates in the nitroalkane oxidase reaction. Biochemistry. 2009 Apr 21;48(15):3407-16. doi: 10.1021/bi8023042. [PubMed:19265437 ]
  2. Bogusz M, Aderjan R: Improved standardization in reversed-phase high-performance liquid chromatography using 1-nitroalkanes as a retention index scale. J Chromatogr. 1988 Jan 1;435(1):43-53. [PubMed:3350897 ]