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 17:45:25 UTC |
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Update Date | 2022-03-07 02:53:07 UTC |
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HMDB ID | HMDB0031781 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | O-Ethyl S,S-diphenyl phosphorodithioate |
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Description | O-Ethyl S,S-diphenyl phosphorodithioate, also known as EDDP or O-ethyl-S,S-diphenyl dithiophosphate, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review a significant number of articles have been published on O-Ethyl S,S-diphenyl phosphorodithioate. |
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Structure | CCOP(=O)(SC1=CC=CC=C1)SC1=CC=CC=C1 InChI=1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3 |
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Synonyms | Value | Source |
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BAY 78418 | ChEBI | Bayer 78418 | ChEBI | EDDP | ChEBI | Ediphenophos | ChEBI | O-Ethyl-S,S-diphenyl dithiophosphate | ChEBI | Phosphorodithioic acid, O-ethyl-S,S-diphenyl ester | ChEBI | O-Ethyl-S,S-diphenyl dithiophosphoric acid | Generator | Phosphorodithioate, O-ethyl-S,S-diphenyl ester | Generator | O-Ethyl S,S-diphenyl phosphorodithioic acid | Generator | Bay-hinosan | HMDB | Blastoff | HMDB | Eddp (pesticide) | HMDB | Edifenfos | HMDB | Edifenphos | HMDB | Edifenphos, bsi | HMDB | Ediphenphos | HMDB | Hinosan | HMDB | O-Aethyl-S,S-diphenyl-dithiophosphat | HMDB | O-Ethyl S,S-diphenyl dithiophosphate | HMDB | O-Ethyl-S,S-diphenyl phosphorodithioate | HMDB | Phosphorodithioic acid, O-ethyl S,S-diphenyl ester | HMDB |
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Chemical Formula | C14H15O2PS2 |
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Average Molecular Weight | 310.371 |
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Monoisotopic Molecular Weight | 310.025107616 |
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IUPAC Name | ethyl bis(phenylsulfanyl)phosphinate |
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Traditional Name | edifenphos |
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CAS Registry Number | 17109-49-8 |
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SMILES | CCOP(=O)(SC1=CC=CC=C1)SC1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3 |
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InChI Key | AWZOLILCOUMRDG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Not Available |
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Direct Parent | Benzene and substituted derivatives |
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Alternative Parents | |
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Substituents | - Monocyclic benzene moiety
- Sulfenyl compound
- Organothiophosphorus compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | |
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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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | < 25 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.056 mg/mL at 20 °C | Not Available | LogP | 3.48 | 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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Experimental GC-MS | GC-MS Spectrum - O-Ethyl S,S-diphenyl phosphorodithioate EI-B (Non-derivatized) | splash10-02t9-9831000000-97556cafe393a91f33cc | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - O-Ethyl S,S-diphenyl phosphorodithioate EI-B (Non-derivatized) | splash10-02t9-9831000000-97556cafe393a91f33cc | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - O-Ethyl S,S-diphenyl phosphorodithioate GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-4390000000-980e874da7959c430ca9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - O-Ethyl S,S-diphenyl phosphorodithioate 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 - O-Ethyl S,S-diphenyl phosphorodithioate 10V, Positive-QTOF | splash10-03di-3859000000-6381bfff4570556c1963 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Ethyl S,S-diphenyl phosphorodithioate 20V, Positive-QTOF | splash10-001i-3392000000-19579b539a6ec329188b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Ethyl S,S-diphenyl phosphorodithioate 40V, Positive-QTOF | splash10-004i-9200000000-e4f4b401fe3589453a51 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Ethyl S,S-diphenyl phosphorodithioate 10V, Negative-QTOF | splash10-0a59-1798000000-daaf0455042a882650a5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Ethyl S,S-diphenyl phosphorodithioate 20V, Negative-QTOF | splash10-0a59-0941000000-cddfd0c8ee43b6b77e97 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Ethyl S,S-diphenyl phosphorodithioate 40V, Negative-QTOF | splash10-001r-2980000000-25682945912a74e2664b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Ethyl S,S-diphenyl phosphorodithioate 10V, Positive-QTOF | splash10-001i-0194000000-02eb03802402e66c8cfd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Ethyl S,S-diphenyl phosphorodithioate 20V, Positive-QTOF | splash10-03di-0849000000-196f96fa79be325b5d08 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Ethyl S,S-diphenyl phosphorodithioate 40V, Positive-QTOF | splash10-03di-3910000000-f406acb20a881086e181 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Ethyl S,S-diphenyl phosphorodithioate 10V, Negative-QTOF | splash10-0a4i-0009000000-56f950bbc74cfba37e80 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Ethyl S,S-diphenyl phosphorodithioate 20V, Negative-QTOF | splash10-0a59-2950000000-48b49d75d03d9dcd07ea | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Ethyl S,S-diphenyl phosphorodithioate 40V, Negative-QTOF | splash10-0a4i-1900000000-60a1b839eda96d039083 | 2021-09-23 | Wishart Lab | View Spectrum |
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