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

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2,4,6-trinitrotoluene

	Properties	Image
MNX_ID	MNXM1094296
reference	chebi:46053
formula	C₇H₅N₃O₆
global charge	0
mol weight	227.132
InChIKey	SPSSULHKWOKEEL-UHFFFAOYSA-N
InChI	InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
SMILES	CC1=C([N+](=O)[O-])C=C([N+](=O)[O-])C=C1[N+](=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
SMILES (mnx)	[CH3:1][C:4]1=[C:6]([N+:9]([O-:13])=[O:14])[CH:2]=[C:5]([N+:8]([O-:11])=[O:12])[CH:3]=[C:7]1[N+:10]([O-:15])=[O:16]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	23
in models (compartimentalized)	10

Similar chemical compounds in external resources
Identifier	Description
CHEBI:46053 chebi:46053 SPSSULHKWOKEEL-UHFFFAOYSA-N	2,4,6-trinitrotoluene 1-methyl-2,4,6-trinitrobenzene 2,4,6-TNT 2,4,6-Trinitrotoluene 2,4,6-Trinitrotoluol 2-methyl-1,3,5-trinitrobenzene TNT Trinitrotoluen Trinitrotoluol Tritol Trotyl alpha-TNT s-Trinitrotoluol s-trinitrotoluene sym-Trinitrotoluol trinitrotoluene
bigg.metabolite:tnt biggM:tnt SPSSULHKWOKEEL-UHFFFAOYSA-N	2 4 6 Trinitrotoluene
envipath:...0f9c4a79b869 envipathM:...0f9c4a79b869 sabiork.compound:21124 sabiorkM:21124 SPSSULHKWOKEEL-UHFFFAOYSA-N	2,4,6-Trinitrotoluene
hmdb:HMDB0245483 SPSSULHKWOKEEL-UHFFFAOYSA-N	2,4,6-Trinitrotoluene 1-Methyl-2,4,6-trinitrobenzene 2,4,6-TNT 2,4,6-Trinitrotoluol 2-methyl-1,3,5-trinitrobenzene S-Trinitrotoluene S-Trinitrotoluol Sym-trinitrotoluol TNT Trinitrotoluen Trinitrotoluene Trinitrotoluol Tritol Trotyl a-TNT alpha-TNT alpha-tnt
metacyc.compound:CPD-9138 metacycM:CPD-9138 SPSSULHKWOKEEL-UHFFFAOYSA-N	2,4,6-trinitrotoluene TNT
kegg.compound:C16391 keggC:C16391 SPSSULHKWOKEEL-UHFFFAOYSA-N	Trinitrotoluene 2,4,6-Trinitrotoluene
seed.compound:cpd15097 seedM:cpd15097 SPSSULHKWOKEEL-UHFFFAOYSA-N	Trinitrotoluene 2,4,6-Trinitrotoluene 2,4,6-trinitrotoluene TNT
envipath:...78c30fb56ca6 envipathM:...78c30fb56ca6 envipath:...c142043488d2 envipathM:...c142043488d2 SPSSULHKWOKEEL-UHFFFAOYSA-N	compound 0045162
chebi:19337 chebi:46051 biggM:M_tnt keggC:M_C16391 seedM:M_cpd15097	secondary/obsolete/fantasy identifier