| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 11:35:33 UTC |
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| Update Date | 2016-11-09 01:23:02 UTC |
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| Accession Number | CHEM044032 |
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| Identification |
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| Common Name | N-desethyl-pirimiphos-mthyl |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | |
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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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| O-2-(Ethylimino)-6-methyl-1,2-dihydropyrimidin-4-yl O,O-dimethyl phosphorothioic acid | Generator |
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| Chemical Formula | C9H16N3O3PS |
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| Average Molecular Mass | 277.280 g/mol |
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| Monoisotopic Mass | 277.065 g/mol |
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| CAS Registry Number | 67018-59-1 |
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| IUPAC Name | O-2-(ethylimino)-6-methyl-1,2-dihydropyrimidin-4-yl O,O-dimethyl phosphorothioate |
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| Traditional Name | O-2-(ethylimino)-6-methyl-1H-pyrimidin-4-yl O,O-dimethyl phosphorothioate |
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| SMILES | CCN=C1NC(C)=CC(OP(=S)(OC)OC)=N1 |
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| InChI Identifier | InChI=1S/C9H16N3O3PS/c1-5-10-9-11-7(2)6-8(12-9)15-16(17,13-3)14-4/h6H,5H2,1-4H3,(H,10,11,12) |
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| InChI Key | FMJYNECHJIZSCE-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as pyrimidinyl phosphorothioates. These are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure ROP(OR')(OR'')=S, where R= pyrimidine, R' = organyl group , and R\" = any atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Organic thiophosphoric acids and derivatives |
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| Sub Class | Thiophosphoric acid esters |
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| Direct Parent | Pyrimidinyl phosphorothioates |
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| Alternative Parents | |
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| Substituents | - Pyrimidinyl phosphorothioate
- Thiophosphate triester
- Aminopyrimidine
- Secondary aliphatic/aromatic amine
- Pyrimidine
- Heteroaromatic compound
- Secondary amine
- Azacycle
- Organoheterocyclic compound
- Amine
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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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 | splash10-004i-0190000000-d4f08a1f09e85cd3e62f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-1690000000-c00d9506dc9365676cdd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-053u-9320000000-f782bb14ca16af892195 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004l-0290000000-e5b085c04abf5c3b4e7d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052f-4690000000-1401f957a85e22f58d43 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-6910000000-cb0923fa86e2dd76e124 | 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 | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 6455414 |
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| Kegg Compound ID | Not Available |
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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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