Record Information |
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Version | 2.0 |
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Creation Date | 2014-08-29 04:48:57 UTC |
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Update Date | 2014-12-24 20:26:35 UTC |
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Accession Number | T3D3999 |
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Identification |
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Common Name | Perfluorodecanoic acid |
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Class | Small Molecule |
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Description | Perfluorodecanoic acid (PFDA) is a perfluoroalkyl acid (PFAA). PFAAs have been frequently detected in both the environment and in plants fish and animals. It is a breakdown product of stain- and grease-proof coatings on food packaging, couches, carpets. Like many PFAAs, it is persistent and bioaccumulative. PFAAs are thought to be endocrine disruptors. Many are known toxicants and carcinogens. PFAAs have been used in the manufacture of such prominent consumer goods as Teflon and Gore-Tex. |
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Compound Type | - Food Toxin
- Organic Compound
- Organofluoride
- Pollutant
- Synthetic Compound
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Chemical Structure | |
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Synonyms | Synonym | 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Nonadecafluorodecanoic acid | Ndfda | Nonadecafluoro-N-decanoic acid | Perfluoro-N-decanoic acid | Perfluorodecanoate | PFDA |
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Chemical Formula | C10HF19O2 |
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Average Molecular Mass | 514.083 g/mol |
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Monoisotopic Mass | 513.967 g/mol |
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CAS Registry Number | 335-76-2 |
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IUPAC Name | nonadecafluorodecanoic acid |
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Traditional Name | perfluorodecanoic acid |
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SMILES | OC(=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)C(F)(F)F |
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InChI Identifier | InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31) |
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InChI Key | InChIKey=PCIUEQPBYFRTEM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as perfluoroalkyl carboxylic acid and derivatives. These are organic compounds containing an alkyl chain attached to the C-alpha of a carboxylic 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 carboxylic acid and derivatives |
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Alternative Parents | |
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Substituents | - Perfluoroalkyl carboxylic acid or derivatives
- Medium-chain fatty acid
- Halogenated fatty acid
- Fatty acyl
- Fatty acid
- Alpha-halocarboxylic acid
- Alpha-halocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Organofluoride
- Organooxygen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Exogenous |
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Cellular Locations | - Cell junction
- Cytosol
- Endoplasmic reticulum
- Membrane
- Microsome
- Mitochondrion
- Peroxisome
- Plasma Membrane
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Name | SMPDB Link | KEGG Link |
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Apoptosis | Not Available | map04210 | Oxidative phosphorylation | Not Available | map00190 | Metabolic Pathways | Not Available | Not Available | Fatty acid Metabolism | SMP00051 | map00071 |
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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 | Solid |
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Appearance | White powder. |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available | LogP | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | Deposition Date | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-014l-0589400000-d92273bb96870b8c1655 | 2017-09-20 | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-014i-3398740000-1c33114c06be501093ce | 2017-10-06 | View Spectrum | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , negative | splash10-014i-0000900000-e0a6aa84519c705530b7 | 2017-09-14 | View Spectrum | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , negative | splash10-014i-0090000000-3ef7f80e8b5f7bcb1552 | 2017-09-14 | View Spectrum | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , negative | splash10-014i-0000900000-8d027634fa7cf870ad8c | 2017-09-14 | View Spectrum | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , negative | splash10-014i-0090000000-5b1b2bb210233a30f97c | 2017-09-14 | View Spectrum | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QFT , negative | splash10-014i-0260900000-a1b49344a19440758757 | 2017-09-14 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0000090000-b14c0030ac079c024731 | 2016-06-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0000090000-28ebe600e516e138b4c4 | 2016-06-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udl-9800500000-5eccd1e1fdd44fe28cf3 | 2016-06-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03xr-0000590000-47c4bb12dfdba8789cee | 2016-08-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0000090000-28f02f4d7a6ba7a00720 | 2016-08-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-0007910000-9cbd4aefc984d0eede14 | 2016-08-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0000090000-53652027f513276ff138 | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0000090000-53652027f513276ff138 | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03xu-0003950000-4114156229e9220b802b | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000090000-cbfb6c611fe0c38a180c | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0000090000-cbfb6c611fe0c38a180c | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-0000090000-cbfb6c611fe0c38a180c | 2021-09-22 | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-00lr-5910000000-f6ec7212d822181b9a01 | 2014-09-20 | View 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) | No indication of carcinogenicity to humans (not listed by IARC). |
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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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Normal Concentrations |
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| Not Available |
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Abnormal 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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PubChem Compound ID | 9555 |
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ChEMBL ID | CHEMBL1885037 |
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ChemSpider ID | 9181 |
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KEGG ID | Not Available |
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UniProt ID | Not Available |
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OMIM ID | |
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ChEBI ID | CHEBI:35546 |
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BioCyc ID | Not Available |
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CTD ID | Not Available |
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Stitch ID | Not Available |
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PDB ID | Not Available |
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ACToR ID | Not Available |
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Wikipedia Link | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | T3D3999.pdf |
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General References | Not Available |
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Gene Regulation |
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Up-Regulated Genes | Not Available |
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Down-Regulated Genes | Not Available |
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