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CHEBI:89173 - 1-nitroheptane

ChEBI IDCHEBI:89173
ChEBI Name1-nitroheptane
Stars
DefinitionA primary nitroalkane that is heptane substituted by a nitro group at position 1.
Last Modified9 December 2019
DownloadsMolfile
FormulaC7H15NO2
Net Charge0
Average Mass145.202
Monoisotopic Mass145.11028
SMILESCCCCCCC[N+](=O)[O-]
InChIInChI=1S/C7H15NO2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3
InChIKeyUZONFOPDCXAZND-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-nitroheptane (CHEBI:89173) has parent hydride heptane (CHEBI:43098)
1-nitroheptane (CHEBI:89173) has role human urinary metabolite (CHEBI:84087)
1-nitroheptane (CHEBI:89173) is a primary nitroalkane (CHEBI:133972)
IUPAC Name 
1-nitroheptane
Synonyms  Source
1-nitro-heptaneChEBI
nitroheptaneChEBI
Manual XrefsDatabases
HMDB0013811HMDB
Registry NumbersSources
CAS:693-39-0ChemIDplus
CAS:693-39-0NIST Chemistry WebBook
Citations