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 22:09:26 UTC |
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Update Date | 2021-09-26 22:53:14 UTC |
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HMDB ID | HMDB0245047 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Chloro-1,1-difluoroethylene |
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Description | 2-Chloro-1,1-difluoroethylene, also known as 1,1-difluoro-2-chloroethylene, 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 a small amount of articles have been published on 2-Chloro-1,1-difluoroethylene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-chloro-1,1-difluoroethylene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Chloro-1,1-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/C2HClF2/c3-1-2(4)5/h1H |
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Synonyms | Value | Source |
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2-Chloro-1,1-difluoroethene | MeSH | 1,1-Difluoro-2-chloroethylene | MeSH |
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Chemical Formula | C2HClF2 |
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Average Molecular Weight | 98.48 |
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Monoisotopic Molecular Weight | 97.9734841 |
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IUPAC Name | 2-chloro-1,1-difluoroethene |
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Traditional Name | chloro-1,1-difluoroethylene |
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CAS Registry Number | Not Available |
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SMILES | FC(F)=CCl |
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InChI Identifier | InChI=1S/C2HClF2/c3-1-2(4)5/h1H |
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InChI Key | HTHNTJCVPNKCPZ-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 | - 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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2-Chloro-1,1-difluoroethylene | FC(F)=CCl | 655.1 | Standard polar | 33892256 | 2-Chloro-1,1-difluoroethylene | FC(F)=CCl | 322.1 | Standard non polar | 33892256 | 2-Chloro-1,1-difluoroethylene | FC(F)=CCl | 400.7 | 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 - 2-Chloro-1,1-difluoroethylene GC-MS (Non-derivatized) - 70eV, Positive | splash10-01ot-9000000000-5d7dd3a78c706379b37c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Chloro-1,1-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 - 2-Chloro-1,1-difluoroethylene 10V, Positive-QTOF | splash10-0002-9000000000-a2568c321777e5ed010d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,1-difluoroethylene 20V, Positive-QTOF | splash10-0002-9000000000-a2568c321777e5ed010d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,1-difluoroethylene 40V, Positive-QTOF | splash10-06vi-9000000000-506faf81b1a5ec33f36c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,1-difluoroethylene 10V, Negative-QTOF | splash10-0002-9000000000-382bff045d369efe6fb6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,1-difluoroethylene 20V, Negative-QTOF | splash10-014i-9000000000-292905fbf11dc3acf140 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,1-difluoroethylene 40V, Negative-QTOF | splash10-0002-9000000000-382bff045d369efe6fb6 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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