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 21:21:10 UTC |
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Update Date | 2021-09-26 22:51:45 UTC |
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HMDB ID | HMDB0244170 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1,3-Dinitrobenzene |
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Description | 1,3-Dinitrobenzene, also known as dinitrophenylene or m-DNB, 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 small amount of articles have been published on 1,3-Dinitrobenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,3-dinitrobenzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,3-Dinitrobenzene 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 InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H |
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Synonyms | Value | Source |
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1,3-Dinitrobenzol | ChEBI | 2,4-Dinitrobenzene | ChEBI | DINITROPHENYLENE | ChEBI | m-Dinitrobenzene | ChEBI | m-DNB | ChEBI | Meta-dinitrobenzene | ChEBI | 3-Dinitrobenzene | HMDB |
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Chemical Formula | C6H4N2O4 |
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Average Molecular Weight | 168.107 |
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Monoisotopic Molecular Weight | 168.017106626 |
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IUPAC Name | 1,3-dinitrobenzene |
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Traditional Name | 2,4-dinitrobenzene |
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CAS Registry Number | Not Available |
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SMILES | [O-][N+](=O)C1=CC(=CC=C1)[N+]([O-])=O |
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InChI Identifier | InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H |
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InChI Key | WDCYWAQPCXBPJA-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 | Show more...
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - 1,3-Dinitrobenzene EI-B (Non-derivatized) | splash10-0fb9-9100000000-ce6bfeb5ef2ced4681a2 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 1,3-Dinitrobenzene EI-B (Non-derivatized) | splash10-00pi-9200000000-c1a87d65c320c33184e3 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 1,3-Dinitrobenzene EI-B (Non-derivatized) | splash10-00pi-9200000000-97cd4c3ebec0ccbd0bca | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,3-Dinitrobenzene GC-MS (Non-derivatized) - 70eV, Positive | splash10-014j-9700000000-f21228ba810672e35569 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,3-Dinitrobenzene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-00pi-9200000000-1fab7ad275aef5be69ad | 2014-09-20 | Not Available | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - 1,3-Dinitrobenzene APCI-ITFT , negative-QTOF | splash10-000i-0900000000-38869faeae4bd7e73217 | 2017-09-14 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Dinitrobenzene 10V, Positive-QTOF | splash10-014i-0900000000-8e6e1e3044163af9bb88 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Dinitrobenzene 20V, Positive-QTOF | splash10-03xu-0900000000-fc0ea1a311a8f1fbd289 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Dinitrobenzene 40V, Positive-QTOF | splash10-03xu-1900000000-8fe9c8f85ceb745b0962 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Dinitrobenzene 10V, Negative-QTOF | splash10-014i-0900000000-b1ee7d966d12380fc8d4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Dinitrobenzene 20V, Negative-QTOF | splash10-014i-0900000000-66896cdfc20c56dcfd5d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Dinitrobenzene 40V, Negative-QTOF | splash10-014i-1900000000-648609457021263ea5ad | 2016-08-03 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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| Show more...
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | DB02680 |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 7172 |
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KEGG Compound ID | Not Available |
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BioCyc ID | 13-DINITROBENZENE |
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BiGG ID | Not Available |
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Wikipedia Link | 1,3-Dinitrobenzene |
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METLIN ID | Not Available |
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PubChem Compound | 7452 |
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PDB ID | Not Available |
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ChEBI ID | 51397 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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