| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 01:42:57 UTC |
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| Update Date | 2016-11-09 01:09:20 UTC |
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| Accession Number | CHEM004377 |
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| Identification |
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| Common Name | Prothoate |
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| Class | Small Molecule |
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| Description | Prothoate is an organothiophosphate insecticide also used as an acaricide.
It 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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| Prothoic acid | Generator | | 2-{[diethoxy(sulfanylidene)-λ⁵-phosphanyl]sulfanyl}-N-(propan-2-yl)ethanimidate | Generator | | 2-{[diethoxy(sulphanylidene)-λ⁵-phosphanyl]sulphanyl}-N-(propan-2-yl)ethanimidate | Generator | | 2-{[diethoxy(sulphanylidene)-λ⁵-phosphanyl]sulphanyl}-N-(propan-2-yl)ethanimidic acid | Generator |
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| Chemical Formula | C9H20NO3PS2 |
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| Average Molecular Mass | 285.360 g/mol |
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| Monoisotopic Mass | 285.062 g/mol |
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| CAS Registry Number | 2275-18-5 |
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| IUPAC Name | 2-{[diethoxy(sulfanylidene)-λ⁵-phosphanyl]sulfanyl}-N-(propan-2-yl)ethanimidic acid |
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| Traditional Name | 2-{[diethoxy(sulfanylidene)-λ⁵-phosphanyl]sulfanyl}-N-isopropylethanimidic acid |
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| SMILES | CCOP(=S)(OCC)SCC(O)=NC(C)C |
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| InChI Identifier | InChI=1S/C9H20NO3PS2/c1-5-12-14(15,13-6-2)16-7-9(11)10-8(3)4/h8H,5-7H2,1-4H3,(H,10,11) |
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| InChI Key | QTXHFDHVLBDJIO-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as dithiophosphate o-esters. These are o-ester derivatives of dithiophosphates, with the general structure RSP(O)(O)=S (R = organyl group). |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Organic dithiophosphoric acids and derivatives |
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| Sub Class | Dithiophosphate O-esters |
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| Direct Parent | Dithiophosphate O-esters |
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| Alternative Parents | |
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| Substituents | - Dithiophosphate s-ester
- Dithiophosphate o-ester
- Carboximidic acid
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Sulfenyl compound
- Organothiophosphorus compound
- Carboximidic acid derivative
- Organopnictogen compound
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen 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 | splash10-001r-2920000000-f0af00c0e1e718f35de5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0aba-5930000000-c93df858b55b158b90e1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9200000000-ad794d784d6d3a9232e1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0f89-0490000000-e2b1bf3d53cb4dda406d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a59-2890000000-10d88b59b19281cdfc17 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-7980000000-59d44d11ee62724b7bc5 | 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 | Prothoate |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 16774 |
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| Kegg Compound ID | C19014 |
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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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