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TNL : Summary
Code
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TNL
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One-letter code
|
X
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Molecule name
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2,4,6-TRINITROTOLUENE
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Synonyms
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TNT
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Systematic names
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Formula
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C7 H5 N3 O6
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Formal charge
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0
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Molecular weight
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227.131 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1C)[N+]([O-])=O |
SMILES
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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
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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-] |
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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 |
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wwPDB Information |
Atom count
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21 (16 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2002-02-27
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Last modified at
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2021-03-01
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Status
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Released
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Obsoleted
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Not Assigned
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