Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 09:30:39 UTC |
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Update Date | 2021-09-26 23:04:08 UTC |
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HMDB ID | HMDB0251870 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | O-Ethyl O-(4-nitrophenyl) phenylphosphonothioate |
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Description | EPN belongs to the class of organic compounds known as phenyl phenylphosphonothioates. These are aromatic compounds containing a phenylphosphonothioate group, which is O-esterified with another phenyl group. They have the general structure OP(R)(=S)OR', where R,R'=phenyl groups. EPN is possibly neutral. This compound has been identified in human blood as reported by (PMID: 31557052 ). O-ethyl o-(4-nitrophenyl) phenylphosphonothioate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically O-Ethyl O-(4-nitrophenyl) phenylphosphonothioate 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. |
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Structure | CCOP(=S)(OC1=CC=C(C=C1)N(=O)=O)C1=CC=CC=C1 InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3 |
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Synonyms | Value | Source |
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Ethyl p-nitrophenyl benzenethionophosphonate | ChEBI | O-Ethyl O-(4-nitrophenyl)phenylphosphonothioate | ChEBI | O-Ethyl O-(p-nitrophenyl) phenylphosphonothioate | ChEBI | O-Ethyl O-p-nitrophenyl phenylphosphonothioate | ChEBI | O-Ethyl phenylphosphonothioic acid O-(4-nitrophenyl) ester | ChEBI | Ethyl p-nitrophenyl benzenethionophosphonic acid | Generator | O-Ethyl O-(4-nitrophenyl)phenylphosphonothioic acid | Generator | O-Ethyl O-(p-nitrophenyl) phenylphosphonothioic acid | Generator | O-Ethyl O-p-nitrophenyl phenylphosphonothioic acid | Generator | O-Ethyl phenylphosphonothioate O-(4-nitrophenyl) ester | Generator | Ethoxy-(4-nitrophenoxy)-phenyl-sulphanylidene-$l^{5}-phosphane | Generator | Phenylphosphonothioic acid, 2-ethyl 2-(4-nitrophenyl) ester | MeSH | EPN-300 | MeSH | O-Ethyl-O-(4-nitrophenyl)phenylphosphonothioate | MeSH | EPN 300 | MeSH |
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Chemical Formula | C14H14NO4PS |
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Average Molecular Weight | 323.3 |
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Monoisotopic Molecular Weight | 323.038116107 |
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IUPAC Name | O-ethyl O-4-nitrophenyl phenylphosphonothioate |
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Traditional Name | santox |
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CAS Registry Number | Not Available |
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SMILES | CCOP(=S)(OC1=CC=C(C=C1)N(=O)=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3 |
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InChI Key | AIGRXSNSLVJMEA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenyl phenylphosphonothioates. These are aromatic compounds containing a phenylphosphonothioate group, which is O-esterified with another phenyl group. They have the general structure OP(R)(=S)OR', where R,R'=phenyl groups. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Phenylphosphonothioates |
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Direct Parent | Phenyl phenylphosphonothioates |
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Alternative Parents | |
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Substituents | - Phenyl phenylphosphonothioate
- Phenyl ethylphosphonothioate
- Nitrobenzene
- Phenoxy compound
- Nitroaromatic compound
- C-nitro compound
- Organic nitro compound
- Organic oxoazanium
- Organothiophosphorus compound
- Allyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organophosphorus compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - O-Ethyl O-(4-nitrophenyl) phenylphosphonothioate GC-MS (Non-derivatized) - 70eV, Positive | splash10-002n-2691000000-3e634e3980f6225283dd | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - O-Ethyl O-(4-nitrophenyl) phenylphosphonothioate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Ethyl O-(4-nitrophenyl) phenylphosphonothioate 10V, Positive-QTOF | splash10-00di-1009000000-6dab6913d736f84cc794 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Ethyl O-(4-nitrophenyl) phenylphosphonothioate 20V, Positive-QTOF | splash10-05j0-9138000000-5535ee984b6767374052 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Ethyl O-(4-nitrophenyl) phenylphosphonothioate 40V, Positive-QTOF | splash10-0032-9500000000-d8e4d63ad369694b3a32 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Ethyl O-(4-nitrophenyl) phenylphosphonothioate 10V, Negative-QTOF | splash10-00di-0009000000-12ffbc59e9a84be07e92 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Ethyl O-(4-nitrophenyl) phenylphosphonothioate 20V, Negative-QTOF | splash10-0fk9-3109000000-8b7ac2191473ada66e49 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Ethyl O-(4-nitrophenyl) phenylphosphonothioate 40V, Negative-QTOF | splash10-01sl-6961000000-5ea6ee5bbbcfd18c71e2 | 2016-08-04 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | C14434 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | EPN |
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METLIN ID | Not Available |
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PubChem Compound | 16421 |
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PDB ID | Not Available |
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ChEBI ID | 34733 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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