Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 06:55:18 UTC |
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Update Date | 2021-09-24 06:55:18 UTC |
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HMDB ID | HMDB0304072 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-hydroxylamino-4,6-dinitrotoluene |
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Description | 2-hydroxylamino-4,6-dinitrotoluene, also known as 2-hadnt or 4,6-dinitro-2-hydroxylaminotoluene, is a member of the class of compounds known as dinitrotoluenes. Dinitrotoluenes are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups. 2-hydroxylamino-4,6-dinitrotoluene is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2-hydroxylamino-4,6-dinitrotoluene can be found in a number of food items such as rye, jujube, komatsuna, and allspice, which makes 2-hydroxylamino-4,6-dinitrotoluene a potential biomarker for the consumption of these food products. |
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Structure | CC1=C(C=C(C=C1NO)[N+]([O-])=O)[N+]([O-])=O InChI=1S/C7H7N3O5/c1-4-6(8-11)2-5(9(12)13)3-7(4)10(14)15/h2-3,8,11H,1H3 |
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Synonyms | Value | Source |
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4,6-Dinitro-2-hydroxylaminotoluene | ChEBI | 2-HADNT | MetaCyc, MeSH |
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Chemical Formula | C7H7N3O5 |
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Average Molecular Weight | 213.149 |
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Monoisotopic Molecular Weight | 213.038570337 |
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IUPAC Name | N-(2-methyl-3,5-dinitrophenyl)hydroxylamine |
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Traditional Name | N-(2-methyl-3,5-dinitrophenyl)hydroxylamine |
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CAS Registry Number | Not Available |
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SMILES | CC1=C(C=C(C=C1NO)[N+]([O-])=O)[N+]([O-])=O |
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InChI Identifier | InChI=1S/C7H7N3O5/c1-4-6(8-11)2-5(9(12)13)3-7(4)10(14)15/h2-3,8,11H,1H3 |
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InChI Key | KONVLHWTMAMGAA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Toluenes |
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Direct Parent | Dinitrotoluenes |
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Alternative Parents | |
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Substituents | - Dinitrotoluene
- Nitrobenzene
- N-phenylhydroxylamine
- 1-hydroxylamino, 4-unsubstituted benzenoid
- 1-hydroxylamino, 2-unsubstituted benzenoid
- Nitroaromatic compound
- Arylhydroxamate
- C-nitro compound
- Organic nitro compound
- Organic oxoazanium
- Allyl-type 1,3-dipolar organic compound
- Propargyl-type 1,3-dipolar organic compound
- N-organohydroxylamine
- Organic 1,3-dipolar compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organic zwitterion
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2-hydroxylamino-4,6-dinitrotoluene,1TMS,isomer #1 | CC1=C(N(O)[Si](C)(C)C)C=C([N+](=O)[O-])C=C1[N+](=O)[O-] | 1991.3 | Semi standard non polar | 33892256 | 2-hydroxylamino-4,6-dinitrotoluene,1TMS,isomer #1 | CC1=C(N(O)[Si](C)(C)C)C=C([N+](=O)[O-])C=C1[N+](=O)[O-] | 2052.0 | Standard non polar | 33892256 | 2-hydroxylamino-4,6-dinitrotoluene,1TMS,isomer #1 | CC1=C(N(O)[Si](C)(C)C)C=C([N+](=O)[O-])C=C1[N+](=O)[O-] | 2654.4 | Standard polar | 33892256 | 2-hydroxylamino-4,6-dinitrotoluene,1TBDMS,isomer #1 | CC1=C(N(O)[Si](C)(C)C(C)(C)C)C=C([N+](=O)[O-])C=C1[N+](=O)[O-] | 2299.1 | Semi standard non polar | 33892256 | 2-hydroxylamino-4,6-dinitrotoluene,1TBDMS,isomer #1 | CC1=C(N(O)[Si](C)(C)C(C)(C)C)C=C([N+](=O)[O-])C=C1[N+](=O)[O-] | 2177.4 | Standard non polar | 33892256 | 2-hydroxylamino-4,6-dinitrotoluene,1TBDMS,isomer #1 | CC1=C(N(O)[Si](C)(C)C(C)(C)C)C=C([N+](=O)[O-])C=C1[N+](=O)[O-] | 2716.2 | Standard polar | 33892256 |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxylamino-4,6-dinitrotoluene 10V, Positive-QTOF | splash10-03di-0190000000-106316af3f878c4dc3c5 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxylamino-4,6-dinitrotoluene 20V, Positive-QTOF | splash10-0002-0920000000-164ea57b19341a6fe360 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxylamino-4,6-dinitrotoluene 40V, Positive-QTOF | splash10-0301-1900000000-da80eb71aec5be0e3c2f | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxylamino-4,6-dinitrotoluene 10V, Negative-QTOF | splash10-03di-0090000000-f498cdbad6a811ea2c01 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxylamino-4,6-dinitrotoluene 20V, Negative-QTOF | splash10-03di-0090000000-089340c22e1d0e4b6181 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxylamino-4,6-dinitrotoluene 40V, Negative-QTOF | splash10-03di-2090000000-54b29675e81cceb09c85 | 2019-02-23 | Wishart Lab | View Spectrum |
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