Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 03:46:53 UTC |
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Update Date | 2016-11-09 01:14:28 UTC |
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Accession Number | CHEM011921 |
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Identification |
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Common Name | 1-Butanesulfonamide, N-ethyl-1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxyethyl)- |
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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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N-Ethyl-1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxyethyl)butane-1-sulphonamide | Generator |
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Chemical Formula | C8H10F9NO3S |
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Average Molecular Mass | 371.220 g/mol |
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Monoisotopic Mass | 371.024 g/mol |
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CAS Registry Number | 34449-89-3 |
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IUPAC Name | N-ethyl-1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxyethyl)butane-1-sulfonamide |
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Traditional Name | N-ethyl-1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxyethyl)butane-1-sulfonamide |
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SMILES | CCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
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InChI Identifier | InChI=1S/C8H10F9NO3S/c1-2-18(3-4-19)22(20,21)8(16,17)6(11,12)5(9,10)7(13,14)15/h19H,2-4H2,1H3 |
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InChI Key | ZSBOIPHQFKYRMG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as perfluoroalkane sulfonamidoethanols. These are organic compounds containing an alkyl chain attached to the sulfur of a sulfonamidoethanol group, where all hydrogens of the alkyl chain are replaced by fluorine atoms. |
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Kingdom | Organic compounds |
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Super Class | Organohalogen compounds |
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Class | Alkyl halides |
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Sub Class | Alkyl fluorides |
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Direct Parent | Perfluoroalkane sulfonamidoethanols |
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Alternative Parents | |
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Substituents | - Perfluoroalkane sulfonamidoethanol
- Organic sulfonic acid amide
- Organosulfonic acid amide
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Aminosulfonyl compound
- Sulfonyl
- Alkanolamine
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Primary alcohol
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Organic nitrogen compound
- 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 | splash10-0uk9-0149000000-17c8cd5a54f1ff9d8471 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00lr-4293000000-744803896236b81ae90b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kb-9300000000-55c16eee01440d2afa51 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0uk9-2918000000-83a053d7c85369565c13 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0v59-2029000000-a8a18427f8992779efeb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03xr-7920000000-908a1eba9c4fef0dadb0 | 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 | 118686 |
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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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