| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:48:24 UTC |
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| Update Date | 2016-11-09 01:15:55 UTC |
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| Accession Number | CHEM019084 |
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| Identification |
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| Common Name | 1-Bromoheptadecafluorooctane |
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| Class | Small Molecule |
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| Description | Perflubron (Oxygent) is being developed as an intravascular oxygen carrier designed to augment oxygen delivery in surgical patients. |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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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-Bromoheptadecafluorooctane | ChEBI | | 1-Bromoperfluorooctane | ChEBI | | Bromure de N-perfluorooctyle | ChEBI | | CF3-(CF2)6-CF2-BR | ChEBI | | Imagent gi | ChEBI | | LiquiVent | ChEBI | | Perfluoro-octylbromide | ChEBI | | Perfluorooctyl bromide | ChEBI | | PFOB | ChEBI | | Imagent | Kegg | | Perflubron | MeSH | | Perfluoroctylbromide | MeSH | | Oxygent | MeSH | | Perfluorooctylbromide | MeSH | | Perfluorooctyl iodide | MeSH | | Imagent BP | MeSH | | Perfluorooctyliodide | MeSH | | Perflubron emulsion | MeSH |
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| Chemical Formula | C8BrF17 |
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| Average Molecular Mass | 498.962 g/mol |
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| Monoisotopic Mass | 497.891 g/mol |
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| CAS Registry Number | 423-55-2 |
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| IUPAC Name | 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane |
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| Traditional Name | perflubron |
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| SMILES | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br |
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| InChI Identifier | InChI=1S/C8BrF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26 |
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| InChI Key | WTWWXOGTJWMJHI-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as organofluorides. Organofluorides are compounds containing a chemical bond between a carbon atom and a fluorine atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organohalogen compounds |
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| Class | Organofluorides |
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| Sub Class | Not Available |
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| Direct Parent | Organofluorides |
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| Alternative Parents | |
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| Substituents | - Hydrocarbon derivative
- Organofluoride
- Organobromide
- Alkyl halide
- Alkyl fluoride
- Alkyl bromide
- 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 | 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 | splash10-0002-0000900000-2c27c9dcc1786278778e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000900000-2c27c9dcc1786278778e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-0000900000-2c27c9dcc1786278778e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0000900000-b1bc1b26b60f9e0c6ad8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0000900000-b1bc1b26b60f9e0c6ad8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-0000900000-b1bc1b26b60f9e0c6ad8 | 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 | DB05791 |
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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 | Perflubron |
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| Chemspider ID | Not Available |
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| ChEBI ID | 38803 |
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| PubChem Compound ID | 9873 |
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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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