Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 01:03:16 UTC |
---|
Update Date | 2021-09-26 22:57:50 UTC |
---|
HMDB ID | HMDB0247901 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Acephate |
---|
Description | Acephate, also known as acetamidophos or acephic acid, belongs to the class of organic compounds known as organothiophosphorus compounds. These are organic derivatives of thiophosphonic acid, thiophosphoric acid, dithiophosphoric acid, or phosphorotrithioic acid, or derivatives thereof. Thiophosphonic acid, dithiophosphoric acid, thiophosphoric acid, and phosphorotrithioic acid are thiophosphorus compounds with the formula OP(O)(=S), OP(S)(=S)O, OP(O)(=S)O, and OP(=S)(S)S, respectively. Based on a literature review a significant number of articles have been published on Acephate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acephate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acephate 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. |
---|
Structure | InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) |
---|
Synonyms | Value | Source |
---|
Acetamidophos | ChEBI | Acetylphosphoramidothioic acid O,S-dimethyl ester | ChEBI | N-(Methoxy(methylthio)phosphinoyl)acetamide | ChEBI | O,S-Dimethyl acetylamidothiophosphate | ChEBI | O,S-Dimethylacetylphosphoroamidothioate | ChEBI | Acetylphosphoramidothioate O,S-dimethyl ester | Generator | O,S-Dimethyl acetylamidothiophosphoric acid | Generator | O,S-Dimethylacetylphosphoroamidothioic acid | Generator | Acephic acid | Generator | Orthene | HMDB | O,S-Dimethyl N-acetyl phosphoramidothioate | HMDB |
|
---|
Chemical Formula | C4H10NO3PS |
---|
Average Molecular Weight | 183.166 |
---|
Monoisotopic Molecular Weight | 183.011900393 |
---|
IUPAC Name | N-[methoxy(methylsulfanyl)phosphoryl]ethanimidic acid |
---|
Traditional Name | orthene |
---|
CAS Registry Number | Not Available |
---|
SMILES | COP(=O)(SC)N=C(C)O |
---|
InChI Identifier | InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) |
---|
InChI Key | YASYVMFAVPKPKE-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as organothiophosphorus compounds. These are organic derivatives of thiophosphonic acid, thiophosphoric acid, dithiophosphoric acid, or phosphorotrithioic acid, or derivatives thereof. Thiophosphonic acid, dithiophosphoric acid, thiophosphoric acid, and phosphorotrithioic acid are thiophosphorus compounds with the formula OP(O)(=S), OP(S)(=S)O, OP(O)(=S)O, and OP(=S)(S)S, respectively. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organophosphorus compounds |
---|
Class | Organothiophosphorus compounds |
---|
Sub Class | Not Available |
---|
Direct Parent | Organothiophosphorus compounds |
---|
Alternative Parents | |
---|
Substituents | - Sulfenyl compound
- Organothiophosphorus compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Acephate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2020-08-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Acephate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Acephate GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Acephate GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-000g-9400000000-d893efedc95eeaf8effb | 2014-10-20 | Not Available | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Experimental LC-MS/MS | LC-MS/MS Spectrum - Acephate LC-ESI-QTOF 10V, positive-QTOF | splash10-0006-0900000000-31a41e18b6879b3677e3 | 2020-08-04 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Acephate LC-ESI-QTOF 20V, positive-QTOF | splash10-0006-0900000000-6872feb4d8bb8fba6ae2 | 2020-08-04 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Acephate LC-ESI-QTOF 30V, positive-QTOF | splash10-006x-0900000000-9383d699f5d76d8695d7 | 2020-08-04 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Acephate LC-ESI-QTOF 40V, positive-QTOF | splash10-00dl-0900000000-eb6e1d653dc0e1c0c7a6 | 2020-08-04 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Acephate LC-ESI-QTOF 50V, positive-QTOF | splash10-00dl-0900000000-373ac93df09e3d99a747 | 2020-08-04 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Acephate NA , positive-QTOF | splash10-0006-0900000000-a0e0c32a7141fe16454c | 2020-08-04 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Acephate NA , positive-QTOF | splash10-01ox-0900000000-7342f038060b24e1b3db | 2020-08-04 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Acephate LC-ESI-QTOF 10V, negative-QTOF | splash10-001l-0900000000-1eae652f6550bcc1c3f9 | 2020-08-04 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Acephate NA , negative-QTOF | splash10-002f-2900000000-465a27f63f9ec638ae8a | 2020-08-04 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Acephate 75V, Negative-QTOF | splash10-056r-9000000000-5d481d53939db5ab38d0 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Acephate 60V, Positive-QTOF | splash10-056r-9100000000-7516b07de3c668545f6e | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Acephate 90V, Negative-QTOF | splash10-004i-9000000000-a3d4c621409fbe04fe4f | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Acephate 60V, Negative-QTOF | splash10-056r-9100000000-11570f52ad761e8bb3dc | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Acephate 45V, Negative-QTOF | splash10-0a6u-9400000000-f7d9a542694720e5d5a8 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Acephate 40V, Positive-QTOF | splash10-00dl-0900000000-7ada730c27884b185eac | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Acephate 75V, Positive-QTOF | splash10-01t9-9000000000-12bcc503c0ca532e898f | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Acephate 15V, Negative-QTOF | splash10-0006-3900000000-43fa8373838fd1cadd9e | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Acephate 50V, Positive-QTOF | splash10-00dl-0900000000-373ac93df09e3d99a747 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Acephate 10V, Positive-QTOF | splash10-0006-0900000000-f5c73e90c92244ac1e98 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acephate 10V, Positive-QTOF | splash10-0002-8900000000-8fb8f18f81b00a48a9c0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acephate 20V, Positive-QTOF | splash10-0002-9500000000-68f3aca4d8b0edadea8b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acephate 40V, Positive-QTOF | splash10-0002-9400000000-2a66e01029c1323c88ed | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acephate 10V, Negative-QTOF | splash10-001j-1900000000-c74cd1ef6c4627e11bb9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acephate 20V, Negative-QTOF | splash10-0002-9300000000-5607a2c51154cefeb2c5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acephate 40V, Negative-QTOF | splash10-0002-9200000000-fc4140606bfa154b08fe | 2016-08-03 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
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 | 13C NMR Spectrum (1D, 200 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 | 1H NMR Spectrum (1D, 300 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 | 13C NMR Spectrum (1D, 400 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 | 1H NMR Spectrum (1D, 500 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 | 13C NMR Spectrum (1D, 600 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 | 1H NMR Spectrum (1D, 700 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, 800 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, 900 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 |
|
---|