| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:38:02 UTC |
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| Update Date | 2016-11-09 01:13:43 UTC |
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| Accession Number | CHEM008098 |
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| Identification |
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| Common Name | Isoxathion |
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| Class | Small Molecule |
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| Description | An organic thiophosphate that is O,O-diethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group is replaced by a 5-phenyl-1,2-oxazol-3-yl group. |
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| Contaminant Sources | - My Exposome Chemicals
- STOFF IDENT Compounds
- ToxCast & Tox21 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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| Karphos | ChEBI | | O,O-Diethyl O-(3-(5-phenyl)-1,2-isoxazolyl)phosphorothionate | ChEBI | | O,O-Diethyl O-(5-phenyl-3-isoxazolyl) phosphorothioate | ChEBI | | O,O-Diethyl O-(5-phenylisoxazol-3-yl) thiophosphate | ChEBI | | O,O-Diethyl O-(3-(5-phenyl)-1,2-isoxazolyl)phosphorothionic acid | Generator | | O,O-Diethyl O-(5-phenyl-3-isoxazolyl) phosphorothioic acid | Generator | | O,O-Diethyl O-(5-phenylisoxazol-3-yl) thiophosphoric acid | Generator | | Diethoxy-[(5-phenyl-1,2-oxazol-3-yl)oxy]-sulphanylidene-$l^{5}-phosphane | Generator |
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| Chemical Formula | C13H16NO4PS |
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| Average Molecular Mass | 313.310 g/mol |
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| Monoisotopic Mass | 313.054 g/mol |
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| CAS Registry Number | 18854-01-8 |
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| IUPAC Name | O,O-diethyl O-5-phenyl-1,2-oxazol-3-yl phosphorothioate |
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| Traditional Name | isoxathion |
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| SMILES | CCOP(=S)(OCC)OC1=NOC(=C1)C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 |
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| InChI Key | SDMSCIWHRZJSRN-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as aryl thiophosphates. These are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure ROP(OR')(OR'')=S, where at least one R-group is an aryl group. |
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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 | Aryl thiophosphates |
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| Alternative Parents | |
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| Substituents | - Aryl thiophosphate
- Thiophosphate triester
- Monocyclic benzene moiety
- Benzenoid
- Azole
- Isoxazole
- Heteroaromatic compound
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic 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 | splash10-03dr-1397000000-9ef1c27e398713bc6d3a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4r-2190000000-f714b84b169f6b959368 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fb9-7900000000-16f10d91fa770f22b5c8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-1159-0973000000-afc7a4f08b83e0d47259 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ac0-0490000000-579b5e53dab390c4cc47 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03dr-1910000000-a3aec98ba1e273493281 | 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 | Isoxathion |
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| Chemspider ID | Not Available |
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| ChEBI ID | 34801 |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | C14580 |
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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 | |
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