4,4-Bis[(.gamma.-.omega.-perfluoro-C8-20-alkyl)thio]valeric acid diethanolamine salt (CED0192004)

Record Information
Version1.0
Creation Date2016-05-19 04:35:35 UTC
Update Date2026-03-27 01:12:12 UTC
Accession NumberCHEM014766
Identification
Common Name4,4-Bis[(.gamma.-.omega.-perfluoro-C8-20-alkyl)thio]valeric acid diethanolamine salt
ClassSmall Molecule
Description
4,4-Bis[(.gamma.-.omega.-perfluoro-C8-20-alkyl)thio]valeric acid diethanolamine salt belongs to the dithioacetals, a subclass of thioacetals within the organic compounds. With an average molecular weight of 917.55 g/mol, 4,4-Bis[(.gamma.-.omega.-perfluoro-C8-20-alkyl)thio]valeric acid diethanolamine salt is a heavy molecule. Its chemical formula is C24H25F26NO2S2. This compound is associated with 13 recorded sources across various sectors. In the area of electrical and electronic equipment, it is found in or released from batteries, capacitors, cell phones, printed circuit boards, wires and cables, and one additional source. It is present in the energy, oil and gas sector as well as industrial manufacturing and chemical processing, where it is used in lubricants. Other sources include medical devices within the healthcare, pharmaceuticals and veterinary products sector, food packaging in the food, food processing and cookware sector, and synthetic textiles, carpets and rugs within textiles, leather and furnishings. One additional sector is also recorded as a source. Recorded exposure routes for this compound include oral, inhalation, and touch.
Contaminant Type
  • PFAS
Chemical Structure
Synonyms
ValueSource
2-({3,3-bis[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulphanyl]butyl}(2-hydroxyethyl)amino)ethan-1-olGenerator
Chemical FormulaC24H25F26NO2S2
Average Molecular Mass917.550 g/mol
Monoisotopic Mass917.091 g/mol
CAS Registry Number71608-61-2
IUPAC Name2-({3,3-bis[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]butyl}(2-hydroxyethyl)amino)ethan-1-ol
Traditional Name2-({3,3-bis[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]butyl}(2-hydroxyethyl)amino)ethanol
SMILESCC(CCN(CCO)CCO)(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI IdentifierInChI=1S/C24H25F26NO2S2/c1-12(2-5-51(6-8-52)7-9-53,54-10-3-13(25,26)15(29,30)17(33,34)19(37,38)21(41,42)23(45,46)47)55-11-4-14(27,28)16(31,32)18(35,36)20(39,40)22(43,44)24(48,49)50/h52-53H,2-11H2,1H3
InChI KeyPQSVAZSOMXXRKK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dithioketals. Dithioketals are compounds containing a dithioketal functional group with the general structure R2C(SR')2 with R, R' = organyl.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioacetals
Sub ClassDithioacetals
Direct ParentDithioketals
Alternative Parents
Substituents
  • Dithioketal
  • 1,2-aminoalcohol
  • Tertiary amine
  • Tertiary aliphatic amine
  • Alkanolamine
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Organopnictogen compound
  • Amine
  • Alkyl halide
  • Alkyl fluoride
  • Organic oxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 Solubility0.034 g/LALOGPS
logP4.54ALOGPS
logP10.39ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)15.29ChemAxon
pKa (Strongest Basic)8.71ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area43.7 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity137.51 m³·mol⁻¹ChemAxon
Polarizability59.47 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ba-0539050026-c6d2016cb4a488f89a20Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-003r-0009000000-559ef13e75bd300eb110Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-1910000000-841389ebf4a0393db718Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0960020002-11e336275f5860c43c6dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fkc-0401090000-5b50a3d672eadf8f6346Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00fu-0349010000-44d21bb83542a78fb4fdNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity ValuesNot 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)4180.66
Click to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)1972.23
Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2 structureClick to view 3D structureInositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2O43314HumansPredicted (SEA)75.6694
Click to view 3D structureLiver carboxylesterase B-1Q63010Rattus norvegicusPredicted (SEA)111.791
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)7444.1
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)7740.94
Click to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)154.453
Click to view 3D structureAcylcarnitine hydrolaseQ91WG0Mus musculusPredicted (SEA)193.533
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)6067.41
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)217.822
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)7516.97
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)7779.24
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)7780.17
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)7743.97
Troponin C, slow skeletal and cardiac muscles structureClick to view 3D structureTroponin C, slow skeletal and cardiac musclesP63316HumansPredicted (SEA)820.609
Click to view 3D structureATP-dependent Clp protease proteolytic subunitQ5F914Neisseria gonorrhoeaePredicted (SEA)2137.58
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)7766.55
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)7770.29
Click to view 3D structurePancreatic alpha-amylaseP00689Rattus norvegicusPredicted (SEA)3072.24
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)7779.86
Click to view 3D structureExopolyphosphatase PRUNE1Q86TP1HumansPredicted (SEA)612.128
Click to view 3D structureMuscarinic acetylcholine receptor M1Q8WMX0Bos taurusPredicted (SEA)6108.52
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)7777.45
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)7777.76
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)7755.5
Concentrations
Not Available
External Links
DrugBank IDNot Available
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 LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References