MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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2-nitropropane

	Properties	Image
MNX_ID	MNXM9868
reference	chebi:16037
formula	C₃H₇NO₂
global charge	0
mol weight	89.094
InChIKey	FGLBSLMDCBOPQK-UHFFFAOYSA-N
InChI	InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3
SMILES	CC(C)[N+](=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3
SMILES (mnx)	[CH3:1][CH:3]([CH3:2])[N+:4]([O-:5])=[O:6]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	1

Similar chemical compounds in external resources
Identifier	Description
CHEBI:16037 chebi:16037 FGLBSLMDCBOPQK-UHFFFAOYSA-N	2-nitropropane 2-Nitropropane dimethylnitromethane i-C3H7NO2 isonitropropane sec-nitropropane
bigg.metabolite:n2ppn biggM:n2ppn envipath:...0251fcf0bdf6 envipathM:...0251fcf0bdf6 sabiork.compound:6010 sabiorkM:6010 kegg.compound:C02116 keggC:C02116 FGLBSLMDCBOPQK-UHFFFAOYSA-N	2-Nitropropane
seed.compound:cpd01433 seedM:cpd01433 FGLBSLMDCBOPQK-UHFFFAOYSA-N	2-Nitropropane 2-nitro-propane 2-nitropropane beta-nitropropane dimethylnitromethane isonitro propane isonitropropane n2ppn nitroisopropane propane, 2-nitro- sec-nitropropane
hmdb:HMDB0245265 FGLBSLMDCBOPQK-UHFFFAOYSA-N	2-Nitropropane 2-nitropropane Dimethylnitromethane I-C3H7NO2 Isonitropropane Sec-nitropropane beta-nitropropane
metacyc.compound:CPD-244 metacycM:CPD-244 FGLBSLMDCBOPQK-UHFFFAOYSA-N	2-nitropropane 2-nitro-propane beta-nitropropane dimethylnitromethane isonitro propane isonitropropane nitroisopropane sec-nitropropane
chebi:11632 chebi:1226 chebi:19727 chebi:44443 biggM:M_n2ppn keggC:M_C02116 seedM:M_cpd01433	secondary/obsolete/fantasy identifier