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

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4-nitrotoluene

	Properties	Image
MNX_ID	MNXM10227
reference	chebi:35227
formula	C₇H₇NO₂
global charge	0
mol weight	137.138
InChIKey	ZPTVNYMJQHSSEA-UHFFFAOYSA-N
InChI	InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
SMILES	CC1=CC=C([N+](=O)[O-])C=C1

MNX internals

InChI (mnx)	InChI=1/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
SMILES (mnx)	[CH3:1][C:6]1=[CH:3][CH:5]=[C:7]([N+:8]([O-:9])=[O:10])[CH:4]=[CH:2]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	7
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:35227 chebi:35227 ZPTVNYMJQHSSEA-UHFFFAOYSA-N	4-nitrotoluene 1-Methyl-4-nitrobenzene 1-methyl-4-nitrobenzene 4-Nitrotoluene 4-Nitrotoluol 4-methylnitrobenzene PNT p-methylnitrobenzene p-nitrotoluene para-Nitrotoluol
kegg.compound:C14394 keggC:C14394 ZPTVNYMJQHSSEA-UHFFFAOYSA-N	4-Nitrotoluene 1-Methyl-4-nitrobenzene
hmdb:HMDB0246551 ZPTVNYMJQHSSEA-UHFFFAOYSA-N	4-Nitrotoluene 1-Methyl-4-nitrobenzene 1-methyl-4-nitrobenzene 4-Methylnitrobenzene 4-Nitrotoluene hydride 4-Nitrotoluene, (ar-nitro)-isomer 4-Nitrotoluene, ion (1-) 4-Nitrotoluene, ion (1-), hydrogen 4-Nitrotoluol 4-nitrotoluene PNT Para-nitrotoluol p-Methylnitrobenzene p-Nitrotoluene
seed.compound:cpd10093 seedM:cpd10093 ZPTVNYMJQHSSEA-UHFFFAOYSA-N	4-Nitrotoluene 1-Methyl-4-nitrobenzene 4-nitrotoluene 4NT
metacyc.compound:CPD-701 metacycM:CPD-701 ZPTVNYMJQHSSEA-UHFFFAOYSA-N	4-nitrotoluene 4NT
chebi:20461 chebi:33097 chebi:34431 keggC:M_C14394 seedM:M_cpd10093	secondary/obsolete/fantasy identifier