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> Main
CHEBI:89185 - 1-nitrohexane
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ChEBI Ontology
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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.
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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.
View more via ChEBI Ontology
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
View more database links
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
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