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CHEBI:46053 - 2,4,6-trinitrotoluene

ChEBI IDCHEBI:46053
ChEBI Name2,4,6-trinitrotoluene
Stars
DefinitionA trinitrotoluene having the nitro groups at positions 2, 4 and 6.
Secondary ChEBI IDsCHEBI:19337, CHEBI:46051
Last Modified13 May 2024
DownloadsMolfile
FormulaC7H5N3O6
Net Charge0
Average Mass227.132
Monoisotopic Mass227.01783
SMILESCc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
InChIKeySPSSULHKWOKEEL-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
explosive  A substance capable of undergoing rapid and highly exothermic decomposition.
ChEBI Ontology
Outgoing Relation(s)
2,4,6-trinitrotoluene (CHEBI:46053) has functional parent 1,3,5-trinitrobenzene (CHEBI:48113)
2,4,6-trinitrotoluene (CHEBI:46053) has role explosive (CHEBI:63490)
2,4,6-trinitrotoluene (CHEBI:46053) is a trinitrotoluene (CHEBI:27135)
IUPAC Name 
2-methyl-1,3,5-trinitrobenzene
Synonyms  Source
trinitrotolueneNIST Chemistry WebBook
1-methyl-2,4,6-trinitrobenzeneChemIDplus
TNTChemIDplus
2,4,6-TNTNIST Chemistry WebBook
2,4,6-TrinitrotoluolChemIDplus
α-TNTNIST Chemistry WebBook
UniProt Name  Source
2,4,6-trinitrotolueneUniProt
Manual XrefsDatabases
TNLPDBeChem
TrinitrotolueneWikipedia
DB01676DrugBank
C16391KEGG COMPOUND
Registry NumbersSources
Reaxys:1887900Reaxys
CAS:118-96-7ChemIDplus
CAS:118-96-7NIST Chemistry WebBook
CAS:118-96-7KEGG COMPOUND
Citations