CHEBI:48113 - 1,3,5-trinitrobenzene

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name 1,3,5-trinitrobenzene ChEBI ID CHEBI:48113 Definition A trinitrobenzene in which each of the nitro groups is meta- to the other two. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Wikipedia License Read full article at Wikipedia Formula C6H3N3O6 Net Charge 0 Average Mass 213.10450 Monoisotopic Mass 213.00218 InChI InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H InChIKey UATJOMSPNYCXIX-UHFFFAOYSA-N SMILES [O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O Roles Classification Chemical Role(s): explosive A substance capable of undergoing rapid and highly exothermic decomposition. View more via ChEBI Ontology ChEBI Ontology Outgoing 1,3,5-trinitrobenzene (CHEBI:48113) has role explosive (CHEBI:63490) 1,3,5-trinitrobenzene (CHEBI:48113) is a trinitrobenzene (CHEBI:48110) Incoming 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 Sources 1,3,5-Trinitrobenzol ChEBI s-trinitrobenzene NIST Chemistry WebBook sym-trinitrobenzene ChemIDplus TNB ChemIDplus Manual Xref Database 1,3,5-Trinitrobenzene Wikipedia View more database links Registry Numbers Types Sources 1252144 Beilstein Registry Number Beilstein 1252144 Reaxys Registry Number Reaxys 27979 Gmelin Registry Number Gmelin 99-35-4 CAS Registry Number NIST Chemistry WebBook 99-35-4 CAS Registry Number ChemIDplus Last Modified 13 February 2014