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 21:15:41 UTC |
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Update Date | 2021-09-26 22:51:32 UTC |
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HMDB ID | HMDB0244067 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1,2-Dichlorobenzene |
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Description | 1,2-Dichlorobenzene, also known as O-dichlorobenzol or ODB, belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. 1,2-Dichlorobenzene is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 1,2-Dichlorobenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-dichlorobenzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Dichlorobenzene 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 | InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H |
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Synonyms | Value | Source |
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1,2-Dichlorbenzene | ChEBI | 2-Dichlorobenzene | ChEBI | O-Dichlorbenzene | ChEBI | O-Dichlorbenzol | ChEBI | O-Dichlorobenzene | ChEBI | O-Dichlorobenzol | ChEBI | ODB | ChEBI | ODCB | ChEBI | Ortho-dichlorobenzene | ChEBI | Orthodichlorobenzol | ChEBI |
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Chemical Formula | C6H4Cl2 |
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Average Molecular Weight | 147.002 |
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Monoisotopic Molecular Weight | 145.969005542 |
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IUPAC Name | 1,2-dichlorobenzene |
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Traditional Name | o-dichlorobenzene |
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CAS Registry Number | Not Available |
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SMILES | ClC1=CC=CC=C1Cl |
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InChI Identifier | InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H |
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InChI Key | RFFLAFLAYFXFSW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. |
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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 | Halobenzenes |
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Direct Parent | Dichlorobenzenes |
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Alternative Parents | |
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Substituents | - 1,2-dichlorobenzene
- Aryl halide
- Aryl chloride
- Hydrocarbon derivative
- Organochloride
- Organohalogen 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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Spectra |
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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 - 1,2-Dichlorobenzene GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-4900000000-ed22e3b3735c8f886000 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Dichlorobenzene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0002-2900000000-6f733f1aa31b3d6188f1 | 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 - 1,2-Dichlorobenzene 10V, Positive-QTOF | splash10-0002-0900000000-52c3bd8205a4f0ead156 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dichlorobenzene 20V, Positive-QTOF | splash10-0002-0900000000-e30f3ac9da5390f16fd0 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dichlorobenzene 40V, Positive-QTOF | splash10-0002-2900000000-17e9afe7ecc2c63e69a0 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dichlorobenzene 10V, Negative-QTOF | splash10-0006-0900000000-a7f5c62ca76e66384427 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dichlorobenzene 20V, Negative-QTOF | splash10-0006-0900000000-a7f5c62ca76e66384427 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dichlorobenzene 40V, Negative-QTOF | splash10-0006-2900000000-9a277937df8ee460120e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dichlorobenzene 10V, Positive-QTOF | splash10-0002-0900000000-a9d440f8a98d9647aefb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dichlorobenzene 20V, Positive-QTOF | splash10-0002-0900000000-b4e7aaf058572214ab34 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dichlorobenzene 40V, Positive-QTOF | splash10-0002-4900000000-66deb994ab1f5d98c920 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dichlorobenzene 10V, Negative-QTOF | splash10-0006-0900000000-49a9c8d124e4edc0341a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dichlorobenzene 20V, Negative-QTOF | splash10-0006-0900000000-49a9c8d124e4edc0341a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dichlorobenzene 40V, Negative-QTOF | splash10-000x-5900000000-2f0e2dd918e51872d249 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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 | Not Available |
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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 | 13837988 |
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KEGG Compound ID | C14328 |
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BioCyc ID | O-DICHLOROBENZENE |
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BiGG ID | Not Available |
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Wikipedia Link | 1,2-Dichlorobenzene |
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METLIN ID | Not Available |
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PubChem Compound | 7239 |
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PDB ID | Not Available |
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ChEBI ID | 35290 |
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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 | rw1145461 |
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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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