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CHEBI:48113 - 1,3,5-trinitrobenzene

ChEBI IDCHEBI:48113
ChEBI Name1,3,5-trinitrobenzene
Stars
DefinitionA trinitrobenzene in which each of the nitro groups is meta- to the other two.
Last Modified13 February 2014
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC6H3N3O6
Net Charge0
Average Mass213.105
Monoisotopic Mass213.00218
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H
InChIKeyUATJOMSPNYCXIX-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
explosive  A substance capable of undergoing rapid and highly exothermic decomposition.
ChEBI Ontology
Outgoing Relation(s)
1,3,5-trinitrobenzene (CHEBI:48113) has role explosive (CHEBI:63490)
1,3,5-trinitrobenzene (CHEBI:48113) is a trinitrobenzene (CHEBI:48110)
Incoming Relation(s)
2,4,6-trinitrotoluene (CHEBI:46053) has functional parent 1,3,5-trinitrobenzene (CHEBI:48113)
2,4,6-trinitroxylene (CHEBI:77316) has functional parent 1,3,5-trinitrobenzene (CHEBI:48113)
musk xylene (CHEBI:77320) has functional parent 1,3,5-trinitrobenzene (CHEBI:48113)
picric acid (CHEBI:46149) has functional parent 1,3,5-trinitrobenzene (CHEBI:48113)
IUPAC Name 
1,3,5-trinitrobenzene
Synonyms  Source
s-trinitrobenzeneNIST Chemistry WebBook
1,3,5-TrinitrobenzolChEBI
sym-trinitrobenzeneChemIDplus
TNBChemIDplus
Manual XrefsDatabases
1,3,5-TrinitrobenzeneWikipedia
Registry NumbersSources
Gmelin:27979Gmelin
Reaxys:1252144Reaxys
CAS:99-35-4NIST Chemistry WebBook
CAS:99-35-4ChemIDplus