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Human Metabolome Database Version 3.5

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Showing metabocard for 1-nitrohexane (HMDB13812)

Record Information
Version 3.5
Creation Date 2012-05-18 09:59:03 -0600
Update Date 2013-02-08 17:30:53 -0700
HMDB ID HMDB13812
Secondary Accession Numbers None
Metabolite Identification
Common Name 1-nitrohexane
Description 1-nitrohexane is oxidized by the enzyme flavoenzyme nitroalkane oxidase (PMID 19265437 Link_out). Researchers have also proposed to use 1-nitrohexane as a retention index scale in reverse-phase high-performance liquid chromatography (PMID: 3350897 Link_out).
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. Nitrohexane
Chemical Formula C6H13NO2
Average Molecular Weight 131.1729
Monoisotopic Molecular Weight 131.094628665
IUPAC Name 1-nitrohexane
Traditional IUPAC Name nitrohexane
CAS Registry Number 646-14-0
SMILES [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+]([O-])=O
InChI Identifier InChI=1S/C6H13NO2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3
InChI Key FEYJIFXFOHFGCC-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Aliphatic Acyclic Compounds
Class Nitroso Compounds
Sub Class Nitro Compounds
Other Descriptors
  • Organic Oxoazanium Compounds
  • a small molecule(Cyc)
Substituents
  • Organic Oxoazanium
  • Organonitrogen Compound
Direct Parent Nitro Compounds
Ontology
Status Detected and Not Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point 193 °C Not Available
Water Solubility Not Available Not Available
LogP 2.70 Not Available
Predicted Properties
Property Value Source
Water Solubility 0.94 g/L ALOGPS
LogP 2.50 ALOGPS
LogP 2.23 ChemAxon
LogS -2.14 ALOGPS
pKa (strongest acidic) 9.15 ChemAxon
Hydrogen Acceptor Count 2 ChemAxon
Hydrogen Donor Count 0 ChemAxon
Polar Surface Area 45.82 A2 ChemAxon
Rotatable Bond Count 5 ChemAxon
Refractivity 35.66 ChemAxon
Polarizability 14.54 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge 0 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations Not Available
Biofluid Locations
  • Urine
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Biofluid Status Value Age Sex Condition Comments
Urine Detected and not Quantified
Article_icon
Not Applicable Adult (>18 years old) Both Normal Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID Not Available
KNApSAcK ID Not Available
Chemspider ID Not Available
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB13812 Link_out
Metagene Link HMDB13812 Link_out
METLIN ID Not Available
PubChem Compound Not Available
PDB ID Not Available
ChEBI ID Not Available
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available