CHEBI:46053 - 2,4,6-trinitrotoluene

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ChEBI Name 2,4,6-trinitrotoluene
ChEBI ID CHEBI:46053
Definition A trinitrotoluene having the nitro groups at positions 2, 4 and 6.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:46051, CHEBI:19337
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Formula C7H5N3O6
Net Charge 0
Average Mass 227.13110
Monoisotopic Mass 227.018
InChI InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
InChIKey SPSSULHKWOKEEL-UHFFFAOYSA-N
SMILES Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
Roles Classification
Chemical Role(s): explosive
A substance capable of undergoing rapid and highly exothermic decomposition.
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ChEBI Ontology
Outgoing 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 Sources
1-methyl-2,4,6-trinitrobenzene ChemIDplus
2,4,6-TNT NIST Chemistry WebBook
2,4,6-trinitrotoluene PDBeChem
2,4,6-Trinitrotoluene KEGG COMPOUND
2,4,6-Trinitrotoluol ChemIDplus
α-TNT NIST Chemistry WebBook
s-trinitrotoluene ChemIDplus
s-Trinitrotoluol ChemIDplus
sym-Trinitrotoluol ChemIDplus
TNT ChemIDplus
Trinitrotoluen ChEBI
trinitrotoluene NIST Chemistry WebBook
Trinitrotoluol ChEBI
Tritol ChemIDplus
Trotyl ChemIDplus
Manual Xrefs Databases
C16391 KEGG COMPOUND
DB01676 DrugBank
TNL PDBeChem
Trinitrotoluene Wikipedia
View more database links
Registry Numbers Types Sources
118-96-7 CAS Registry Number ChemIDplus
118-96-7 CAS Registry Number NIST Chemistry WebBook
1887900 Reaxys Registry Number Reaxys
1887900 Beilstein Registry Number Beilstein
Citations Waiting for Citations Types Sources
19427119 PubMed citation Europe PMC
20219247 PubMed citation Europe PMC
28845964 PubMed citation Europe PMC
Last Modified
23 October 2017