CHEBI:89185 - 1-nitrohexane

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ChEBI Name 1-nitrohexane
ChEBI ID CHEBI:89185
Definition A primary nitroalkane that is hexane substituted by a nitro group at position 1.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C6H13NO2
Net Charge 0
Average Mass 131.175
Monoisotopic Mass 131.09463
InChI InChI=1S/C6H13NO2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3
InChIKey FEYJIFXFOHFGCC-UHFFFAOYSA-N
SMILES [O-][N+](=O)CCCCCC
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in urine (BTO:0001419). See: 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(s): human urinary metabolite
Any metabolite (endogenous or exogenous) found in human urine samples.
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ChEBI Ontology
Outgoing 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 Sources
1-nitro-hexane ChEBI
nitrohexane NIST Chemistry WebBook
Manual Xrefs Databases
CPD-8146 MetaCyc
HMDB0013812 HMDB
N6C PDBeChem
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Registry Numbers Types Sources
1749466 Reaxys Registry Number Reaxys
646-14-0 CAS Registry Number NIST Chemistry WebBook
646-14-0 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
19265437 PubMed citation Europe PMC
30447610 PubMed citation Europe PMC
3350897 PubMed citation Europe PMC
546946 PubMed citation Europe PMC
Last Modified
09 December 2019