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 21:13:13 UTC |
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Update Date | 2021-09-26 22:51:28 UTC |
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HMDB ID | HMDB0244018 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1,1-Dichloro-2,2-difluoroethylene |
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Description | 1,1-Dichloro-2,2-difluoroethylene, also known as DCDFE, belongs to the class of organic compounds known as vinyl fluorides. These are vinyl halides in which a fluorine atom is bonded to an sp2-hybridised carbon atom. Based on a literature review very few articles have been published on 1,1-Dichloro-2,2-difluoroethylene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,1-dichloro-2,2-difluoroethylene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,1-Dichloro-2,2-difluoroethylene 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/C2Cl2F2/c3-1(4)2(5)6 |
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Synonyms | Value | Source |
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1,1-Difluoro-2,2-dichloroethylene | HMDB | DCDFE | HMDB |
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Chemical Formula | C2Cl2F2 |
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Average Molecular Weight | 132.92 |
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Monoisotopic Molecular Weight | 131.9345117 |
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IUPAC Name | 1,1-dichloro-2,2-difluoroethene |
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Traditional Name | dichlorodifluoroethylene |
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CAS Registry Number | Not Available |
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SMILES | FC(F)=C(Cl)Cl |
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InChI Identifier | InChI=1S/C2Cl2F2/c3-1(4)2(5)6 |
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InChI Key | QDGONURINHVBEW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as vinyl fluorides. These are vinyl halides in which a fluorine atom is bonded to an sp2-hybridised carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organohalogen compounds |
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Class | Vinyl halides |
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Sub Class | Vinyl fluorides |
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Direct Parent | Vinyl fluorides |
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Alternative Parents | |
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Substituents | - Chlorofluorocarbon
- Fluoroalkene
- Chloroalkene
- Haloalkene
- Vinyl fluoride
- Vinyl chloride
- Hydrocarbon derivative
- Organofluoride
- Organochloride
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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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 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 - 1,1-Dichloro-2,2-difluoroethylene GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-1900000000-41f0f19d8e6bfc8a5a94 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,1-Dichloro-2,2-difluoroethylene 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 - 1,1-Dichloro-2,2-difluoroethylene 10V, Positive-QTOF | splash10-001i-0900000000-0cc6b3cedaabb97ba03b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1-Dichloro-2,2-difluoroethylene 20V, Positive-QTOF | splash10-001i-0900000000-0cc6b3cedaabb97ba03b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1-Dichloro-2,2-difluoroethylene 40V, Positive-QTOF | splash10-01qa-5900000000-586feb7e6b8569e8a227 | 2021-10-12 | Wishart Lab | View Spectrum |
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