Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 21:22:02 UTC |
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Update Date | 2021-09-26 22:51:46 UTC |
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HMDB ID | HMDB0244187 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1,3,5-Trinitrobenzene |
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Description | 1,3,5-Trinitrobenzene, also known as TNB, belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. Based on a literature review a significant number of articles have been published on 1,3,5-Trinitrobenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,3,5-trinitrobenzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,3,5-Trinitrobenzene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | [O-][N+](=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H |
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Synonyms | Value | Source |
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1,3,5-Trinitrobenzol | ChEBI | S-Trinitrobenzene | ChEBI | Sym-trinitrobenzene | ChEBI | TNB | ChEBI | 2,4,6-Trinitrobenzene | HMDB |
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Chemical Formula | C6H3N3O6 |
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Average Molecular Weight | 213.1045 |
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Monoisotopic Molecular Weight | 213.002184843 |
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IUPAC Name | 1,3,5-trinitrobenzene |
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Traditional Name | trinitrobenzene |
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CAS Registry Number | Not Available |
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SMILES | [O-][N+](=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O |
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InChI Identifier | InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H |
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InChI Key | UATJOMSPNYCXIX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. |
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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 | Nitrobenzenes |
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Direct Parent | Nitrobenzenes |
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Alternative Parents | |
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Substituents | - Nitrobenzene
- Nitroaromatic compound
- Organic nitro compound
- C-nitro compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Allyl-type 1,3-dipolar organic compound
- Organic oxoazanium
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen 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 | |
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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 IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 1,3,5-Trinitrobenzene GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-0090000000-a30aa9a40b9ab37a15f6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,3,5-Trinitrobenzene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-03di-9260000000-c6b318055501d919d6b7 | 2014-09-20 | Not Available | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3,5-Trinitrobenzene 10V, Positive-QTOF | splash10-03di-0090000000-398ffea8a5845e630c77 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3,5-Trinitrobenzene 20V, Positive-QTOF | splash10-0a4l-0590000000-e860cd06a78af86dc521 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3,5-Trinitrobenzene 40V, Positive-QTOF | splash10-0btc-0690000000-02bd0a06e80146e0ec84 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3,5-Trinitrobenzene 10V, Negative-QTOF | splash10-03di-0090000000-cc780cd5655f0b1ffd2a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3,5-Trinitrobenzene 20V, Negative-QTOF | splash10-03di-0090000000-a0c65596d90080d48193 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3,5-Trinitrobenzene 40V, Negative-QTOF | splash10-08fr-1190000000-885b4046ba5937ce4d6d | 2016-08-03 | Wishart Lab | View Spectrum |
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