Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:31:13 UTC |
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Update Date | 2023-02-21 17:18:49 UTC |
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HMDB ID | HMDB0029572 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Diethyl disulfide |
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Description | Diethyl disulfide, also known as 1,1'-dithiodiethane or 3,4-dithiahexane, belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Diethyl disulfide is possibly neutral. Diethyl disulfide is a garlic and greasy tasting compound. Diethyl disulfide has been detected, but not quantified, in cabbages and fruits. |
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Structure | InChI=1S/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3 |
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Synonyms | Value | Source |
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Diethyl disulphide | Generator | 1,1'-Dithiodiethane | HMDB | 1-(Ethyldisulfanyl)ethane | HMDB | 3,4-Dithiahexane | HMDB | Disulfide, diethyl | HMDB | Ethyl disulfide (8ci) | HMDB | Ethyl disulphide | HMDB | Ethyldisulfanyl-ethane | HMDB | Ethyldithioethane | HMDB | (Ethyldisulphanyl)ethane | Generator |
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Chemical Formula | C4H10S2 |
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Average Molecular Weight | 122.252 |
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Monoisotopic Molecular Weight | 122.0223917 |
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IUPAC Name | (ethyldisulfanyl)ethane |
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Traditional Name | diethyl disulfide |
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CAS Registry Number | 110-81-6 |
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SMILES | CCSSCC |
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InChI Identifier | InChI=1S/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3 |
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InChI Key | CETBSQOFQKLHHZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Organic disulfides |
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Sub Class | Dialkyldisulfides |
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Direct Parent | Dialkyldisulfides |
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Alternative Parents | |
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Substituents | - Dialkyldisulfide
- Sulfenyl compound
- Hydrocarbon derivative
- 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 | |
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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 | Liquid |
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Experimental Molecular Properties | |
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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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Diethyl disulfide | CCSSCC | 1190.0 | Standard polar | 33892256 | Diethyl disulfide | CCSSCC | 900.5 | Standard non polar | 33892256 | Diethyl disulfide | CCSSCC | 937.1 | 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 - Diethyl disulfide GC-MS (Non-derivatized) - 70eV, Positive | splash10-01t9-9100000000-bb92bc3d1e1c590e0a1f | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Diethyl disulfide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Diethyl disulfide 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 - Diethyl disulfide 10V, Positive-QTOF | splash10-00di-3900000000-0b2ca2e11ed8d99f1e3f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diethyl disulfide 20V, Positive-QTOF | splash10-03kc-9300000000-6811bbbe0cb8bc91a7ec | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diethyl disulfide 40V, Positive-QTOF | splash10-03fr-9000000000-39c811367a1c3b79493f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diethyl disulfide 10V, Negative-QTOF | splash10-006x-9500000000-fe1bfc8202a054ebfe0d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diethyl disulfide 20V, Negative-QTOF | splash10-08fr-9100000000-a819b742173fd513de48 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diethyl disulfide 40V, Negative-QTOF | splash10-0a6u-9100000000-f3b595b2c65c0f8e4f09 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diethyl disulfide 10V, Negative-QTOF | splash10-08fr-9000000000-c0ebcdd8a2d95dad483d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diethyl disulfide 20V, Negative-QTOF | splash10-0a4i-9000000000-68f0b8c8ce385fddf568 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diethyl disulfide 40V, Negative-QTOF | splash10-0bt9-9000000000-d6fc250a749c0b4ddc82 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diethyl disulfide 10V, Positive-QTOF | splash10-03dl-9000000000-3009380d13405e81f4b1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diethyl disulfide 20V, Positive-QTOF | splash10-03di-9000000000-241d55dfd77f67395888 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diethyl disulfide 40V, Positive-QTOF | splash10-03di-9000000000-28bd05adf658a2383db1 | 2021-09-24 | 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, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-20 | 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]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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