TNL

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Summary

Name:2,4,6-TRINITROTOLUENE
Synonyms:TNT
Formula:C7 H5 N3 O6
Formal charge:0
Molecular weight:227.131 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042-methyl-1,3,5-trinitrobenzene
OpenEye OEToolkits1.5.02-methyl-1,3,5-trinitro-benzene

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1C)[N+]([O-])=O
SMILES_CANONICALCACTVS3.341Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
SMILESCACTVS3.341Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1c(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-]
InChIInChI1.03InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
InChIKeyInChI1.03SPSSULHKWOKEEL-UHFFFAOYSA-N
171916
PDB entries from 2020-12-02