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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-12 00:06:57 UTC
Update Date2021-09-26 23:18:18 UTC
HMDB IDHMDB0260260
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-1-ol
Description3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol belongs to the class of organic compounds known as fluorotelomer alcohols. These are fluorocarbon-based oligomers linked to an alcohol chain. Based on a literature review very few articles have been published on 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-1-ol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
1122-FTOH CPDMeSH
1H,1H,2H,2H-Perfluorooctan-1-olMeSH
Chemical FormulaC8H5F13O
Average Molecular Weight364.106
Monoisotopic Molecular Weight364.0132809
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
Traditional Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
CAS Registry NumberNot Available
SMILES
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Identifier
InChI=1S/C8H5F13O/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h22H,1-2H2
InChI KeyGRJRKPMIRMSBNK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fluorotelomer alcohols. These are fluorocarbon-based oligomers linked to an alcohol chain.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassAlkyl fluorides
Direct ParentFluorotelomer alcohols
Alternative Parents
Substituents
  • Fluorotelomer alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organofluoride
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID62741
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]