Record Information |
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Version | 5.0 |
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Status | Detected and Quantified |
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Creation Date | 2014-09-22 19:35:44 UTC |
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Update Date | 2023-02-21 17:30:27 UTC |
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HMDB ID | HMDB0061735 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Dimethylthiophosphate |
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Description | Dimethylthiophosphate, also known as O,O-dimethyl phosphorothionate or O,O-dimethylthiophosphoric acid, is classified as a member of the thiophosphoric acid esters. Thiophosphoric acid esters are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure ROP(OR')(OR'')=S, where at least one R-group is an organyl group. Dimethylthiophosphate is considered to be slightly soluble (in water) and acidic. (ChemoSummarizer) |
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Structure | InChI=1S/C2H7O3PS/c1-4-6(3,7)5-2/h1-2H3,(H,3,7) |
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Synonyms | Value | Source |
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Dimethylthiophosphoric acid | Generator | DIMETHYL thiophosphoric acid | Generator |
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Chemical Formula | C2H7O3PS |
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Average Molecular Weight | 142.114 |
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Monoisotopic Molecular Weight | 141.985351292 |
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IUPAC Name | dimethoxy(sulfanylidene)phosphinous acid |
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Traditional Name | dimethyl thiophosphate |
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CAS Registry Number | Not Available |
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SMILES | COP(O)(=S)OC |
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InChI Identifier | InChI=1S/C2H7O3PS/c1-4-6(3,7)5-2/h1-2H3,(H,3,7) |
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InChI Key | WWJJVKAEQGGYHJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as thiophosphate diesters. These are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure ROP(OR')(OR'')=S, where exactly two R-groups are organyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic thiophosphoric acids and derivatives |
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Sub Class | Thiophosphoric acid esters |
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Direct Parent | Thiophosphate diesters |
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Alternative Parents | |
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Substituents | - Thiophosphate diester
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Dimethylthiophosphate,1TMS,isomer #1 | COP(=S)(OC)O[Si](C)(C)C | 1082.7 | Semi standard non polar | 33892256 | Dimethylthiophosphate,1TMS,isomer #1 | COP(=S)(OC)O[Si](C)(C)C | 1126.1 | Standard non polar | 33892256 | Dimethylthiophosphate,1TMS,isomer #1 | COP(=S)(OC)O[Si](C)(C)C | 1556.8 | Standard polar | 33892256 | Dimethylthiophosphate,1TBDMS,isomer #1 | COP(=S)(OC)O[Si](C)(C)C(C)(C)C | 1307.6 | Semi standard non polar | 33892256 | Dimethylthiophosphate,1TBDMS,isomer #1 | COP(=S)(OC)O[Si](C)(C)C(C)(C)C | 1385.3 | Standard non polar | 33892256 | Dimethylthiophosphate,1TBDMS,isomer #1 | COP(=S)(OC)O[Si](C)(C)C(C)(C)C | 1701.4 | Standard 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 - Dimethylthiophosphate 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 - Dimethylthiophosphate 10V, Positive-QTOF | splash10-0006-0900000000-d0d860a72d5a9f75dc66 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimethylthiophosphate 20V, Positive-QTOF | splash10-0006-0900000000-6c4d9e2f05ec6f34b19e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimethylthiophosphate 40V, Positive-QTOF | splash10-03e9-6900000000-f6437291a0a81f22838f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimethylthiophosphate 10V, Negative-QTOF | splash10-0006-0900000000-515b7257ad0789135d21 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimethylthiophosphate 20V, Negative-QTOF | splash10-052f-0900000000-51e9ca9ecad4a8610bc4 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimethylthiophosphate 40V, Negative-QTOF | splash10-0a4i-1900000000-6e955497577ab9049f40 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimethylthiophosphate 10V, Positive-QTOF | splash10-0006-0900000000-2cecaedd3da9ca53c1cb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimethylthiophosphate 20V, Positive-QTOF | splash10-0229-0900000000-9420531bf8f7f0f6e76c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimethylthiophosphate 40V, Positive-QTOF | splash10-00di-2900000000-2ebade48b4a8ff385d88 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimethylthiophosphate 10V, Negative-QTOF | splash10-0006-0900000000-870ef291d60f89042637 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimethylthiophosphate 20V, Negative-QTOF | splash10-0006-0900000000-870ef291d60f89042637 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimethylthiophosphate 40V, Negative-QTOF | splash10-056u-6900000000-d91952a1480aeabc3cda | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | 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-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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