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

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4-amino-2,6-dinitrotoluene

	Properties	Image
MNX_ID	MNXM3497
reference	chebi:77424
formula	C₇H₇N₃O₄
global charge	0
mol weight	197.15
InChIKey	KQRJATLINVYHEZ-UHFFFAOYSA-N
InChI	InChI=1S/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3
SMILES	CC1=C([N+](=O)[O-])C=C(N)C=C1[N+](=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3
SMILES (mnx)	[CH3:1][C:4]1=[C:6]([N+:9]([O-:11])=[O:12])[CH:2]=[C:5]([NH2:8])[CH:3]=[C:7]1[N+:10]([O-:13])=[O:14]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	8
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:77424 chebi:77424 KQRJATLINVYHEZ-UHFFFAOYSA-N	4-amino-2,6-dinitrotoluene 2,6-Dinitro-4-aminotoluene 3,5-Dinitro-4-methylaniline 3,5-Dinitro-p-toluidine 4-ADNT 4-Amino-1-methyl-2,6-dinitrobenzene 4-Methyl-3,5-dinitrobenzenamine 4-Methyl-3,5-dinitrophenylamine 4-methyl-3,5-dinitroaniline NSC 25010
envipath:...78fdfbacc794 envipathM:...78fdfbacc794 kegg.compound:C16394 keggC:C16394 KQRJATLINVYHEZ-UHFFFAOYSA-N	4-Amino-2,6-dinitrotoluene
hmdb:HMDB0246344 KQRJATLINVYHEZ-UHFFFAOYSA-N	4-Amino-2,6-dinitrotoluene 2,6-Dinitro-4-aminotoluene 3,5-Dinitro-4-methylaniline 3,5-Dinitro-p-toluidine 4-ADNT 4-Amino-1-methyl-2,6-dinitrobenzene 4-Methyl-3,5-dinitroaniline 4-Methyl-3,5-dinitrobenzenamine 4-Methyl-3,5-dinitrophenylamine 4-amino-2,6-dinitrotoluene 4-methyl-3,5-dinitroaniline NSC 25010
seed.compound:cpd15100 seedM:cpd15100 KQRJATLINVYHEZ-UHFFFAOYSA-N	4-Amino-2,6-dinitrotoluene 4-amino-2,6-dinitrotoluene
metacyc.compound:CPD-10455 metacycM:CPD-10455 KQRJATLINVYHEZ-UHFFFAOYSA-O	4-amino-2,6-dinitrotoluene
chebi:20306 keggC:M_C16394 seedM:M_cpd15100	secondary/obsolete/fantasy identifier