| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:52:52 UTC |
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| Update Date | 2016-11-09 01:14:32 UTC |
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| Accession Number | CHEM012284 |
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| Identification |
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| Common Name | Phenol, 4-isocyanato-, 1,1',1''-phosphorothioate |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - HPV EPA Chemicals
- STOFF IDENT Compounds
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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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| Tris(4-isocyanatophenyl) thiophosphoric acid | Generator |
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| Chemical Formula | C21H12N3O6PS |
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| Average Molecular Mass | 465.380 g/mol |
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| Monoisotopic Mass | 465.018 g/mol |
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| CAS Registry Number | 4151-51-3 |
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| IUPAC Name | O,O,O-tris(4-isocyanatophenyl) phosphorothioate |
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| Traditional Name | O,O,O-tris(4-isocyanatophenyl) phosphorothioate |
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| SMILES | O=C=NC1=CC=C(OP(=S)(OC2=CC=C(C=C2)N=C=O)OC2=CC=C(C=C2)N=C=O)C=C1 |
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| InChI Identifier | InChI=1S/C21H12N3O6PS/c25-13-22-16-1-7-19(8-2-16)28-31(32,29-20-9-3-17(4-10-20)23-14-26)30-21-11-5-18(6-12-21)24-15-27/h1-12H |
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| InChI Key | KGLSETWPYVUTQX-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phenyl thiophosphates. These are organothiophosphorus compounds that contain a thiophosphoric acid O-esterified with a phenyl 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 | Phenyl thiophosphates |
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| Alternative Parents | |
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| Substituents | - Phenyl thiophosphate
- Phenoxy compound
- Thiophosphate triester
- Monocyclic benzene moiety
- Benzenoid
- Isocyanate
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic 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 | splash10-00kr-0000900000-891f678e4e4fad4d542a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0400900000-8b38ded90058f08f9395 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-0901200000-19f4c2e12fb289c7dc2a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000900000-2ae3bea652cd8766184e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0100900000-b9b0c364e75645921eff | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-0900000000-d210e2d1e85a8e05f9a3 | 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 | 77798 |
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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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