Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 11:17:05 UTC |
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Update Date | 2021-09-26 23:06:06 UTC |
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HMDB ID | HMDB0253098 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin |
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Description | 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin, also known as 1,2,3,4,6,7,8-HPCDD or PCDD 73, 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. 1,2,3,4,6,7,8-Heptachlorodibenzo-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 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2,3,4,6,7,8-heptachlorodibenzo-p-dioxin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2,3,4,6,7,8-Heptachlorodibenzo-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(Cl)=C3O2)C(Cl)=C1Cl InChI=1S/C12HCl7O2/c13-2-1-3-10(7(17)4(2)14)21-12-9(19)6(16)5(15)8(18)11(12)20-3/h1H |
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Synonyms | Value | Source |
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1,2,3,4,6,7,8-HPCDD | Kegg | PCDD 73 | Kegg | 1,2,3,4,6,7,8-Heptachlorodibenzodioxin | MeSH | HPCDD | MeSH | HCDD | MeSH |
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Chemical Formula | C12HCl7O2 |
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Average Molecular Weight | 425.306 |
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Monoisotopic Molecular Weight | 421.779623225 |
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IUPAC Name | 1,2,3,4,6,7,8-heptachlorooxanthrene |
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Traditional Name | heptachlorodibenzo-P-dioxin |
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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(Cl)=C3O2)C(Cl)=C1Cl |
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InChI Identifier | InChI=1S/C12HCl7O2/c13-2-1-3-10(7(17)4(2)14)21-12-9(19)6(16)5(15)8(18)11(12)20-3/h1H |
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InChI Key | WCLNVRQZUKYVAI-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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1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin | ClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3O2)C(Cl)=C1Cl | 3588.3 | Standard polar | 33892256 | 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin | ClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3O2)C(Cl)=C1Cl | 2984.1 | Standard non polar | 33892256 | 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin | ClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3O2)C(Cl)=C1Cl | 2988.0 | 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 - 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-1007900000-47cb2d9f7757256c6322 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | 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 - 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin 10V, Positive-QTOF | splash10-00di-0000900000-9adf4739c277eef8fabc | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin 20V, Positive-QTOF | splash10-00di-0000900000-9adf4739c277eef8fabc | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin 40V, Positive-QTOF | splash10-00di-0000900000-9adf4739c277eef8fabc | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin 10V, Negative-QTOF | splash10-00di-0000900000-9234db6ddf97c3b7e4d6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin 20V, Negative-QTOF | splash10-00di-0000900000-e1580c7e6800167ad926 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin 40V, Negative-QTOF | splash10-00di-0000900000-0f5b79bfa884e25d260c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin 10V, Positive-QTOF | splash10-00di-0000900000-2bc8e973b5ce527e73a1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin 20V, Positive-QTOF | splash10-00di-0000900000-2bc8e973b5ce527e73a1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin 40V, Positive-QTOF | splash10-00di-0000900000-2bc8e973b5ce527e73a1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin 10V, Negative-QTOF | splash10-00di-0000900000-3f79a9b685e56f857f03 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin 20V, Negative-QTOF | splash10-00di-0000900000-3f79a9b685e56f857f03 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin 40V, Negative-QTOF | splash10-00di-0000900000-3f79a9b685e56f857f03 | 2021-10-12 | Wishart Lab | View Spectrum |
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