Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 04:17:11 UTC |
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Update Date | 2016-11-09 01:14:50 UTC |
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Accession Number | CHEM013721 |
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Identification |
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Common Name | Ammonium bis(2-{ethyl[(pentadecafluoroheptyl)sulfonyl]amino}ethyl) phosphate |
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Class | Small Molecule |
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Description | Not Available |
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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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Bis[2-(N-ethyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptanesulfonamido)ethoxy]phosphinate | Generator | Bis[2-(N-ethyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptanesulphonamido)ethoxy]phosphinate | Generator | Bis[2-(N-ethyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptanesulphonamido)ethoxy]phosphinic acid | Generator |
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Chemical Formula | C22H19F30N2O8PS2 |
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Average Molecular Mass | 1104.450 g/mol |
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Monoisotopic Mass | 1103.984 g/mol |
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CAS Registry Number | 67939-97-3 |
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IUPAC Name | bis[2-(N-ethyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptanesulfonamido)ethoxy]phosphinic acid |
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Traditional Name | bis[2-(N-ethyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptanesulfonamido)ethoxy]phosphinic acid |
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SMILES | CCN(CCOP(O)(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
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InChI Identifier | InChI=1S/C22H19F30N2O8PS2/c1-3-53(64(57,58)21(49,50)17(39,40)13(31,32)9(23,24)11(27,28)15(35,36)19(43,44)45)5-7-61-63(55,56)62-8-6-54(4-2)65(59,60)22(51,52)18(41,42)14(33,34)10(25,26)12(29,30)16(37,38)20(46,47)48/h3-8H2,1-2H3,(H,55,56) |
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InChI Key | YCAARETZDBIMDL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as phosphoethanolamines. Phosphoethanolamines are compounds containing a phosphate linked to the second carbon of an ethanolamine. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic phosphoric acids and derivatives |
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Sub Class | Phosphate esters |
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Direct Parent | Phosphoethanolamines |
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Alternative Parents | |
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Substituents | - Phosphoethanolamine
- Dialkyl phosphate
- Organic sulfonic acid amide
- Organosulfonic acid amide
- Alkyl phosphate
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Sulfonyl
- Aminosulfonyl compound
- Organopnictogen compound
- Alkyl fluoride
- Organic oxygen compound
- Organic nitrogen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Alkyl halide
- Organohalogen compound
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | splash10-0udi-2510290010-07293e1abbc6ccb08ff5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f89-3103981000-bc692f70233cc38dfec7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-0920010000-4c97654ceb383a65e67a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-1960000100-b4e5c803ed39f1af1824 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-9000330000-d0d3c433d469a0d0eef1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03gi-9020120000-c95e3361951acbf4b926 | 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 | 163171 |
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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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