Chemical Components in the PDB

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TNL : Summary

Code

TNL

One-letter code

X

Molecule name

2,4,6-TRINITROTOLUENE

Synonyms

TNT

Systematic names

ProgramVersionName
ACDLabs 10.04 2-methyl-1,3,5-trinitrobenzene
OpenEye OEToolkits 1.5.0 2-methyl-1,3,5-trinitro-benzene

Formula

C7 H5 N3 O6

Formal charge

0

Molecular weight

227.131 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1C)[N+]([O-])=O
SMILES CACTVS 3.341 Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

IUPAC InChI

InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3

IUPAC InChI key

SPSSULHKWOKEEL-UHFFFAOYSA-N
TNL

wwPDB Information

Atom count

21 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-02-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned