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DNT : Summary
Code ![](/pdbe/static/images/help.png)
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DNT
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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2-[1-METHYLHEXYL]-4,6-DINITROPHENOL
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C13 H18 N2 O5
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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282.292 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
[O-][N+](=O)c1cc(cc(c1O)C(CCCCC)C)[N+]([O-])=O |
SMILES
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CACTVS |
3.341 |
CCCCC[CH](C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCCCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-] |
Canonical SMILES
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CACTVS |
3.341 |
CCCCC[C@H](C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCCCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-] |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H18N2O5/c1-3-4-5-6-9(2)11-7-10(14(17)18)8-12(13(11)16)15(19)20/h7-9,16H,3-6H2,1-2H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RROCMCBQTUYDSD-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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38 (20 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2003-02-10
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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