Tetraethylammonium perfluoroisooctanesulfonate (CED0002494)

Record Information
Version1.0
Creation Date2026-04-03 06:44:51 UTC
Update Date2026-05-20 22:29:33 UTC
Accession NumberCHEM062415
Identification
Common NameTetraethylammonium perfluoroisooctanesulfonate
ClassSmall Molecule
Description
Tetraethylammonium perfluoroisooctanesulfonate belongs to the organosulfonic acids and derivatives, a subclass of organic sulfonic acids and derivatives within the organic compounds. With an average molecular weight of 629.37 g/mol, Tetraethylammonium perfluoroisooctanesulfonate is a heavy molecule. It is identified by the chemical formula C8H20N1. This compound is associated with 13 recorded sources across several sectors. In the realm of electrical and electronic equipment, it is found in capacitors, batteries, cell phones, printed circuit boards, wires and cables, and one additional source. It is utilized in the energy, oil and gas sector as well as industrial manufacturing and chemical processing, specifically in lubricants. Other recorded sources include medical devices from the healthcare, pharmaceuticals and veterinary products sector, and food packaging from the food, food processing and cookware sector. Additionally, it is found in textiles, leather and furnishings, including synthetic textiles and carpets and rugs, as well as one other sector. Recorded exposure routes for this substance include inhalation, oral intake, and touch.
Contaminant Type
  • PFAS
Chemical Structure
Synonyms
ValueSource
[NEt4](+)ChEBI
NEt4(+)ChEBI
TETRAETHYLAMMONIUM ionChEBI
TetraethylazaniumChEBI
Tetraethylammonium hydroxideMeSH
Bromide, tetraethylammoniumMeSH
Iodide, tetraethylammoniumMeSH
Tetraethylammonium chlorideMeSH
Chloride, tetraethylammoniumMeSH
Hydroxide, tetraethylammoniumMeSH
Ion, tetraethylammoniumMeSH
Tetraethylammonium iodideMeSH
Tetraethylammonium bromideMeSH
Chemical FormulaC8H20N1
Average Molecular Mass629.370 g/mol
Monoisotopic Mass130.160 g/mol
CAS Registry Number93894-70-3
IUPAC Nametetraethylazanium
Traditional Nametetraethylammonium
SMILESCC[N+](CC)(CC)CC.[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChI IdentifierInChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1
InChI KeySDCGNULSLWNZIR-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassQuaternary ammonium salts
Direct ParentTetraalkylammonium salts
Alternative Parents
Substituents
  • Tetraalkylammonium salt
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic salt
  • Amine
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0028 g/LALOGPS
logP-1.2ALOGPS
logP-2.5ChemAxon
logS-4.8ALOGPS
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity54.9 m³·mol⁻¹ChemAxon
Polarizability17.32 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
222.0Log mg/kg[120:390]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
7PesticidesAgriculture & land managementNot Available
120Wires and cablesElectrical & Electronic EquipmentNot Available
121Printed circuit boardsElectrical & Electronic EquipmentNot Available
125BatteriesElectrical & Electronic EquipmentNot Available
130SemiconductorsElectrical & Electronic EquipmentNot Available
138LubricantsEnergy, oil & gasNot Available
147Food packagingFood, food processing & cookwareNot Available
174LubricantsIndustrial manufacturing & chemical processingNot Available
234Medical devicesHealthcare, pharmaceuticals & veterinary productsNot Available
451Carpets and RugsTextiles, leather & furnishingsNot Available
454Synthetic textilesTextiles, leather & furnishingsNot Available
490Personal care & cosmeticsNot Available
492Cell phonesElectrical & Electronic EquipmentNot Available
493CapacitorsElectrical & Electronic EquipmentNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)905.075
Click to view 3D structureLiver carboxylesterase B-1Q63010Rattus norvegicusPredicted (SEA)21.0971
Click to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)352.891
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)5751.27
Click to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)63.2914
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)2017.46
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)6788.14
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)7132.7
Click to view 3D structureAcylcarnitine hydrolaseQ91WG0Mus musculusPredicted (SEA)75.6694
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)81.8974
Nuclear receptor ROR-gamma structureClick to view 3D structureNuclear receptor ROR-gammaP51449HumansPredicted (SEA)6363.63
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)7696.72
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)7070.97
Nuclear receptor ROR-alpha structureClick to view 3D structureNuclear receptor ROR-alphaP35398HumansPredicted (SEA)5612.07
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)7718.75
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)7174.97
Click to view 3D structureCarbonic anhydrase 4Q95323Bos taurusPredicted (SEA)3816.09
Click to view 3D structureFatty-acid amide hydrolase 1O08914Mus musculusPredicted (SEA)5469.53
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)7757.44
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)7751.06
Click to view 3D structureProstaglandin G/H synthase 1Q8HZR1Canis lupus familiarisPredicted (SEA)571.335
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)7436.16
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)7762.27
Click to view 3D structureAndrogen receptorP15207Rattus norvegicusPredicted (SEA)4719.3
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)7770.83
Concentrations
Not Available
External Links
DrugBank IDDB08837
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkTetraethylammonium
Chemspider IDNot Available
ChEBI ID44296
PubChem Compound ID5413
Kegg Compound IDC07512
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References