| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 01:43:15 UTC |
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| Update Date | 2016-11-09 01:09:20 UTC |
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| Accession Number | CHEM004385 |
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| Identification |
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| Common Name | Phosphorothioic acid, |
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| Class | Small Molecule |
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| Description | Demephion is an organothiophosphate insecticide. It is a mixture of two closely related structural isomers demephion-O and demephion-S.Demephion-S is listed as an extremely hazardous substance according to the U.S. Emergency Planning and Community Right-to-Know Act. |
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| Contaminant Sources | - Clean Air Act Chemicals
- My Exposome Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Dimethyl {[2-(methylsulfanyl)ethyl]sulfanyl}phosphonic acid | Generator | | Dimethyl {[2-(methylsulphanyl)ethyl]sulphanyl}phosphonate | Generator | | Dimethyl {[2-(methylsulphanyl)ethyl]sulphanyl}phosphonic acid | Generator |
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| Chemical Formula | C5H13O3PS2 |
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| Average Molecular Mass | 216.250 g/mol |
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| Monoisotopic Mass | 216.004 g/mol |
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| CAS Registry Number | 2587-90-8 |
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| IUPAC Name | dimethyl {[2-(methylsulfanyl)ethyl]sulfanyl}phosphonate |
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| Traditional Name | demephion |
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| SMILES | COP(=O)(OC)SCCSC |
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| InChI Identifier | InChI=1S/C5H13O3PS2/c1-7-9(6,8-2)11-5-4-10-3/h4-5H2,1-3H3 |
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| InChI Key | PSTWJANBJOHFQJ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| 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. |
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| Kingdom | Organic compounds |
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| Super Class | Organophosphorus compounds |
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| Class | Organothiophosphorus compounds |
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| Sub Class | Not Available |
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| Direct Parent | Organothiophosphorus compounds |
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| Alternative Parents | |
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| Substituents | - Dialkylthioether
- Sulfenyl compound
- Thioether
- Organothiophosphorus compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-3970000000-50b06e4252de3acd238e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-9100000000-471e3e1c7c7f68a60448 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-056r-9300000000-c1faaa33616cf0c5adcc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9200000000-c7bbffdfd313275286fc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-5910000000-8a36579f67b853b23589 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-3900000000-2ba9207d51d9c1db6c7c | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Demephion |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 17423 |
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| Kegg Compound ID | C18976 |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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