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 23:02:09 UTC |
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Update Date | 2021-09-26 22:54:47 UTC |
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HMDB ID | HMDB0245991 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3,3-Bis(chloromethyl)oxetane |
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Description | 3,3-Bis(chloromethyl)oxetane belongs to the class of organic compounds known as oxetanes. Oxetanes are compounds containing an oxetane ring, which is a four-member saturated aliphatic ring with an oxygen, and three carbon atoms. Based on a literature review very few articles have been published on 3,3-Bis(chloromethyl)oxetane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,3-bis(chloromethyl)oxetane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,3-Bis(chloromethyl)oxetane 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/C5H8Cl2O/c6-1-5(2-7)3-8-4-5/h1-4H2 |
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Synonyms | Not Available |
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Chemical Formula | C5H8Cl2O |
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Average Molecular Weight | 155.02 |
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Monoisotopic Molecular Weight | 153.9952203 |
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IUPAC Name | 3,3-bis(chloromethyl)oxetane |
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Traditional Name | 3,3-bis(chloromethyl)oxetane |
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CAS Registry Number | Not Available |
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SMILES | ClCC1(CCl)COC1 |
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InChI Identifier | InChI=1S/C5H8Cl2O/c6-1-5(2-7)3-8-4-5/h1-4H2 |
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InChI Key | CXURGFRDGROIKG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as oxetanes. Oxetanes are compounds containing an oxetane ring, which is a four-member saturated aliphatic ring with an oxygen, and three carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxetanes |
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Sub Class | Not Available |
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Direct Parent | Oxetanes |
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Alternative Parents | |
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Substituents | - Oxetane
- Oxacycle
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organochloride
- Organohalogen compound
- Alkyl halide
- Alkyl chloride
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Not Available | 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 - 3,3-Bis(chloromethyl)oxetane GC-MS (Non-derivatized) - 70eV, Positive | splash10-005a-9200000000-31d3f1b70bff10bc7e68 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,3-Bis(chloromethyl)oxetane 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 - 3,3-Bis(chloromethyl)oxetane 10V, Positive-QTOF | splash10-0a4i-0900000000-559f0ffacedffb77afd2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3-Bis(chloromethyl)oxetane 20V, Positive-QTOF | splash10-0a4i-0900000000-de7dc1ccfd4fbc77e009 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3-Bis(chloromethyl)oxetane 40V, Positive-QTOF | splash10-0a4i-3900000000-99323107acaf243255ee | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3-Bis(chloromethyl)oxetane 10V, Negative-QTOF | splash10-0ufr-6900000000-b11333d91292cc65dffd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3-Bis(chloromethyl)oxetane 20V, Negative-QTOF | splash10-0udi-0900000000-15ef428bd3cf810917eb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3-Bis(chloromethyl)oxetane 40V, Negative-QTOF | splash10-0udi-4900000000-1717c9638e7d49f0a046 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3-Bis(chloromethyl)oxetane 10V, Positive-QTOF | splash10-0a4i-0900000000-afc425b959e1579782f7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3-Bis(chloromethyl)oxetane 20V, Positive-QTOF | splash10-0ab9-0900000000-2b48a57c9f47509734b5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3-Bis(chloromethyl)oxetane 40V, Positive-QTOF | splash10-00dr-9400000000-5540fc1188ff28165197 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3-Bis(chloromethyl)oxetane 10V, Negative-QTOF | splash10-0udi-0900000000-6b91af05c0fa70f619c2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3-Bis(chloromethyl)oxetane 20V, Negative-QTOF | splash10-0udi-0900000000-91a327ffcb92c190f089 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3-Bis(chloromethyl)oxetane 40V, Negative-QTOF | splash10-0udi-1900000000-5425fac57131e2638463 | 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) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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