TNL

2,4,6-TRINITROTOLUENE

Created: 2002-02-27
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count21
Chiral Atom Count0
Bond Count21
Aromatic Bond Count6
2D diagram of TNL
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Chemical Component Summary

Name2,4,6-TRINITROTOLUENE
SynonymsTNT
Systematic Name (OpenEye OEToolkits)2-methyl-1,3,5-trinitro-benzene
FormulaC7 H5 N3 O6
Molecular Weight227.131
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1C)[N+]([O-])=O
SMILESCACTVS3.341Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
SMILESOpenEye OEToolkits1.5.0Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILESCACTVS3.341 Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI1.03 InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
InChIKeyInChI1.03 SPSSULHKWOKEEL-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB01676 
NameTrinitrotoluene
Groups experimental
DescriptionTrinitrotoluene is an explosive chemical that can cause skin irritation and other toxic consequences.
Synonyms
  • α-TNT
  • 2,4,6-trinitrotoluol
  • TNT
  • 2,4,6-TNT
  • 2,4,6-trinitrotoluene
Categories
  • Benzene Derivatives
  • Compounds used in a research, industrial, or household setting
  • Explosive Agents
CAS number118-96-7

Drug Targets

NameTarget SequencePharmacological ActionActions
Pentaerythritol tetranitrate reductaseMSAEKLFTPLKVGAVTAPNRVFMAPLTRLRSIEPGDIPTPLMGEYYRQRA...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 8376
ChEMBL CHEMBL1236345
ChEBI CHEBI:46053
CCDC/CSD URIKAI, XUSVOZ, ZZZMUC09, IZUZUZ01, URILAJ, ZZZMUC08, IZUZUZ02, URIKEM, URIJIP, URIHUZ, URIJEL, URILUD, TOZMUS, NIBJUF, IZUZUZ, ZZZMUC05, FONHOH, ZZZMUC01, URILIR, URIJAH, JURZUU, URIKOW, URIKUC, FETYAE, ZZZMUC06, URILEN, QINLEH, URILOX, DIFZOK, URIJUB, URIMAK