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CHEBI:89185 - 1-nitrohexane

ChEBI IDCHEBI:89185
ChEBI Name1-nitrohexane
Stars
DefinitionA primary nitroalkane that is hexane substituted by a nitro group at position 1.
Last Modified9 December 2019
DownloadsMolfile
FormulaC6H13NO2
Net Charge0
Average Mass131.175
Monoisotopic Mass131.09463
SMILESCCCCCC[N+](=O)[O-]
InChIInChI=1S/C6H13NO2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3
InChIKeyFEYJIFXFOHFGCC-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) urine (BTO:0001419) Article (Zhang, S., Liu, L., Steffen, D., Ye, T., Raftery, D. (2012) Metabolic profiling of gender: Headspace-SPME/GC–MS and 1H NMR analysis of urine. Metabolomics, 8, 323–334.)
Roles Classification
Biological Role:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
ChEBI Ontology
Outgoing Relation(s)
1-nitrohexane (CHEBI:89185) has parent hydride hexane (CHEBI:29021)
1-nitrohexane (CHEBI:89185) has role human urinary metabolite (CHEBI:84087)
1-nitrohexane (CHEBI:89185) is a primary nitroalkane (CHEBI:133972)
IUPAC Name 
1-nitrohexane
Synonyms  Source
1-nitro-hexaneChEBI
nitrohexaneNIST Chemistry WebBook
Manual XrefsDatabases
HMDB0013812HMDB
CPD-8146MetaCyc
N6CPDBeChem
Registry NumbersSources
Reaxys:1749466Reaxys
CAS:646-14-0ChemIDplus
CAS:646-14-0NIST Chemistry WebBook
Citations