<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:48:59 UTC</creation_date>
  <update_date>2026-08-24 10:22:52 UTC</update_date>
  <accession/>
  <common_name>Perfluorooctane sulfonate (generic)</common_name>
  <class>SmallMolecule</class>
  <description>Perfluorooctane sulfonate (generic) belongs to the organofluorides, a class of organohalogen compounds within the organic compounds. This compound has a chemical formula of C8F18 and an average molecular weight of 438.06 g/mol.

It has been identified in or released from 46 recorded sources. Within the electrical and electronic equipment sector, it is found in cell phones, capacitors, wires and cables, batteries, printed circuit boards, and 11 other items. It is present in aquatic systems and sediments, including seawater, freshwater, surface water, and groundwater. In drinking water and water supply sources, it occurs in tap water, bottled water, desalinated water, and drinking water. It is also found in wastewater, sanitation, and biosolids, specifically in industrial wastewater, wastewater treatment effluent, mine wastewater, and unspecified wastewater.

Additional sources include household cleaning and consumer products, such as soap detergents, bleaching agents, and perfumes within detergents and soaps. It is also associated with food, food processing, and cookware, specifically food preservation and food packaging, along with 9 more sectors. Recorded routes of exposure for this compound include touch, oral, and inhalation.</description>
  <categories/>
  <types>
    <type>PFAS</type>
    <type>PMT</type>
  </types>
  <synonyms/>
  <chemical_formula>C8F18</chemical_formula>
  <average_molecular_weight>438.059</average_molecular_weight>
  <monisotopic_moleculate_weight>437.971256934</monisotopic_moleculate_weight>
  <iupac_name>octadecafluorooctane</iupac_name>
  <traditional_iupac>perfluorooctane</traditional_iupac>
  <cas_registry_number>P-01-0035</cas_registry_number>
  <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)F</smiles>
  <inchi>InChI=1S/C8F18/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)26</inchi>
  <inchikey>YVBBRRALBYAZBM-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organohalogen compounds</super_class>
    <class>Organofluorides</class>
    <sub_class/>
    <direct_parent>Organofluorides</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkyl fluorides</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkyl fluoride</substituent>
      <substituent>Alkyl halide</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organofluoride</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>fluorocarbon</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>6.5</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>4.83</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.17</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.99e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>6.29</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>octadecafluorooctane</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>438.059</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>437.971256934</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C8F18</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C8F18/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)26</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>YVBBRRALBYAZBM-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>40.88</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>17.74</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f728231d3e0&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB15997</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>9387</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>9018</chemspider_id>
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</compound>
