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 21:19:22 UTC |
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Update Date | 2021-09-26 22:51:40 UTC |
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HMDB ID | HMDB0244136 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1,2,3,7,8-Pentachlorodibenzo-P-dioxin |
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Description | 1,2,3,7,8-Pentachlorodibenzo-p-dioxin, also known as 1,2,3,7,8-pecdd or PCDD 54, belongs to the class of organic compounds known as chlorinated dibenzo-p-dioxins. These are organic compounds containing a chlorine atom attached to a dibenzo-p-dioxin moiety. 1,2,3,7,8-Pentachlorodibenzo-p-dioxin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 1,2,3,7,8-Pentachlorodibenzo-p-dioxin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2,3,7,8-pentachlorodibenzo-p-dioxin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2,3,7,8-Pentachlorodibenzo-P-dioxin 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 | ClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C=C3O2)C=C1Cl InChI=1S/C12H3Cl5O2/c13-4-1-7-8(2-5(4)14)19-12-9(18-7)3-6(15)10(16)11(12)17/h1-3H |
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Synonyms | Value | Source |
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1,2,3,7,8-PeCDD | Kegg | PCDD 54 | Kegg | PeCDD | MeSH |
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Chemical Formula | C12H3Cl5O2 |
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Average Molecular Weight | 356.416 |
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Monoisotopic Molecular Weight | 353.857567875 |
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IUPAC Name | 1,2,3,7,8-pentachlorooxanthrene |
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Traditional Name | 1,2,3,7,8-pentachlorooxanthrene |
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CAS Registry Number | Not Available |
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SMILES | ClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C=C3O2)C=C1Cl |
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InChI Identifier | InChI=1S/C12H3Cl5O2/c13-4-1-7-8(2-5(4)14)19-12-9(18-7)3-6(15)10(16)11(12)17/h1-3H |
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InChI Key | FSPZPQQWDODWAU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as chlorinated dibenzo-p-dioxins. These are organic compounds containing a chlorine atom attached to a dibenzo-p-dioxin moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzodioxins |
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Sub Class | Benzo-p-dioxins |
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Direct Parent | Chlorinated dibenzo-p-dioxins |
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Alternative Parents | |
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Substituents | - Chlorinated-dibenzo-p-dioxin
- Diaryl ether
- Benzenoid
- Aryl halide
- Aryl chloride
- Oxacycle
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organochloride
- Organohalogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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1,2,3,7,8-Pentachlorodibenzo-P-dioxin | ClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C=C3O2)C=C1Cl | 3301.1 | Standard polar | 33892256 | 1,2,3,7,8-Pentachlorodibenzo-P-dioxin | ClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C=C3O2)C=C1Cl | 2599.5 | Standard non polar | 33892256 | 1,2,3,7,8-Pentachlorodibenzo-P-dioxin | ClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C=C3O2)C=C1Cl | 2590.6 | Semi standard non polar | 33892256 |
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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 - 1,2,3,7,8-Pentachlorodibenzo-P-dioxin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-3079000000-b5a30ae4fe361e5b341b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2,3,7,8-Pentachlorodibenzo-P-dioxin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0a4i-0139000000-9561997a66bec5a473c7 | 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 - 1,2,3,7,8-Pentachlorodibenzo-P-dioxin 10V, Positive-QTOF | splash10-0udi-0009000000-a979278bc1bad0d1a2bc | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzo-P-dioxin 20V, Positive-QTOF | splash10-0udi-0009000000-a979278bc1bad0d1a2bc | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzo-P-dioxin 40V, Positive-QTOF | splash10-0udi-0009000000-96b5ac506bd6457dfe77 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzo-P-dioxin 10V, Negative-QTOF | splash10-0udi-0009000000-484bbfdb53eeac513fb2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzo-P-dioxin 20V, Negative-QTOF | splash10-0udi-0009000000-1fe3613b59fce8994277 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzo-P-dioxin 40V, Negative-QTOF | splash10-0uec-6098000000-990c8a26f11d5f321cfc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzo-P-dioxin 10V, Positive-QTOF | splash10-0udi-0009000000-01da1ec8e5faea7e4ef9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzo-P-dioxin 20V, Positive-QTOF | splash10-0udi-0009000000-01da1ec8e5faea7e4ef9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzo-P-dioxin 40V, Positive-QTOF | splash10-0udi-0009000000-01da1ec8e5faea7e4ef9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzo-P-dioxin 10V, Negative-QTOF | splash10-0udi-0009000000-fa928a3b09ed103fb3d0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzo-P-dioxin 20V, Negative-QTOF | splash10-0udi-0009000000-fa928a3b09ed103fb3d0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzo-P-dioxin 40V, Negative-QTOF | splash10-0f6x-0097000000-ec89fe3c358f5c2ae856 | 2021-10-12 | Wishart Lab | View Spectrum |
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