| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 04:22:24 UTC |
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| Update Date | 2016-11-09 01:14:54 UTC |
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| Accession Number | CHEM014023 |
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| Identification |
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| Common Name | Perfluoroalkyl (C6-C12) phosphonic acid |
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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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| (1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)phosphonate | Generator |
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| Chemical Formula | C8H2F17O3P |
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| Average Molecular Mass | 500.048 g/mol |
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| Monoisotopic Mass | 499.947 g/mol |
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| CAS Registry Number | 68412-68-0 |
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| IUPAC Name | (1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phosphonic acid |
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| Traditional Name | 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylphosphonic acid |
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| SMILES | OP(O)(=O)C(F)(F)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/C8H2F17O3P/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28) |
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| InChI Key | CPRNWMZKNOIIML-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as perfluoroalkyl phosphonic acid and derivatives. These are organic compounds containing an alkyl chain attached to the phosphorus of a phosphonic acid group (or a derivative thereof), 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 | Perfluoroalkyl phosphonic acid and derivatives |
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| Alternative Parents | |
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| Substituents | - Perfluoroalkyl phosphonic acid or derivatives
- Organophosphonic acid derivative
- Organophosphonic acid
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organophosphorus compound
- Organofluoride
- 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 | splash10-0fsi-0910550000-4b15950d44a0fe63cc52 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uyi-3000890000-2c333da445beb8f63a20 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0159-5900000000-9a3554d120c34998f660 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-5790000000-cd87b468899287e26fb9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9000400000-c0a103f786983cba5246 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9001000000-c29d3ceee81d94c767ea | 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 | 13528037 |
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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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