Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-03-23 03:11:40 UTC |
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Update Date | 2023-02-21 17:30:58 UTC |
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HMDB ID | HMDB0062533 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | TCE epoxide |
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Description | trichloroepoxyethane, also known as tce epoxide, belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). trichloroepoxyethane is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | InChI=1S/C2HCl3O/c3-1-2(4,5)6-1/h1H |
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Synonyms | Value | Source |
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1,1,2-Trichloroepoxyethane | ChEBI | Epoxy-1,1,2-trichloroethane | ChEBI | TCE epoxide | ChEBI | Trichloro-oxirane | ChEBI | Trichloroethylene epoxide | ChEBI | Trichloroepoxyethane | KEGG | Trichloroethylene oxide | HMDB |
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Chemical Formula | C2HCl3O |
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Average Molecular Weight | 147.38 |
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Monoisotopic Molecular Weight | 145.9092978 |
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IUPAC Name | 2,2,3-trichlorooxirane |
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Traditional Name | tce epoxide |
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CAS Registry Number | 16967-79-6 |
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SMILES | ClC1OC1(Cl)Cl |
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InChI Identifier | InChI=1S/C2HCl3O/c3-1-2(4,5)6-1/h1H |
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InChI Key | CMMXCVYESRODNH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Epoxides |
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Sub Class | Not Available |
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Direct Parent | Epoxides |
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Alternative Parents | |
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Substituents | - Oxacycle
- Oxirane
- 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 | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | Not Available |
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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 | 7.96 g/l | ALOGPS | LogP | 1.88 | ALOGPS |
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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 - TCE epoxide GC-MS (Non-derivatized) - 70eV, Positive | splash10-001j-9700000000-6b31783dd8a15b09fced | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - TCE epoxide 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 - TCE epoxide 10V, Positive-QTOF | splash10-002b-0900000000-7e271f09bcd3a52106e3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - TCE epoxide 20V, Positive-QTOF | splash10-0002-0900000000-3201e6778d11a6ce9bcd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - TCE epoxide 40V, Positive-QTOF | splash10-004i-1900000000-914856333bb4d810553b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - TCE epoxide 10V, Negative-QTOF | splash10-0006-1900000000-036170cf9b2b4ef1589c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - TCE epoxide 20V, Negative-QTOF | splash10-0006-0900000000-907608836af68da9c55c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - TCE epoxide 40V, Negative-QTOF | splash10-001i-9100000000-43c2aa2979a4c5d0b7fd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - TCE epoxide 10V, Positive-QTOF | splash10-0002-0900000000-c4b5128a4efa43661c4d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - TCE epoxide 20V, Positive-QTOF | splash10-0002-0900000000-c4b5128a4efa43661c4d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - TCE epoxide 40V, Positive-QTOF | splash10-03di-0900000000-8597813ad5b3699be2c3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - TCE epoxide 10V, Negative-QTOF | splash10-0006-0900000000-d4bde8a3caef791b6e8e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - TCE epoxide 20V, Negative-QTOF | splash10-0006-0900000000-d4bde8a3caef791b6e8e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - TCE epoxide 40V, Negative-QTOF | splash10-001l-9500000000-4afe1850e10b58306513 | 2021-09-22 | 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) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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