N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-hydroxyethyl)octane-1-sulfonamide (CED0048404)

Record Information
Version1.0
Creation Date2016-05-19 03:24:26 UTC
Update Date2026-08-18 15:36:04 UTC
SynCED IDCED0048404
Secondary Accession Numbers
  • CHEM010566
Identification
Common NameN-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-hydroxyethyl)octane-1-sulfonamide
ClassSmall Molecule
Description
N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-hydroxyethyl)octane-1-sulfonamide belongs to the alkyl fluorides, a subclass of alkyl halides within the organic compounds. With an average molecular weight of 571.25 g/mol, N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-hydroxyethyl)octane-1-sulfonamide is a heavy molecule. Its chemical formula is C12H10F17NO3S. This compound has been found in or released from 16 recorded sources. These sources include electrical and electronic equipment, specifically batteries, capacitors, printed circuit boards, wires and cables, and cell phones, among one other item. It is also associated with food, food processing and cookware, including food contact materials and food packaging. Additional sources include synthetic textiles, carpets and rugs within the textiles, leather and furnishings sector, as well as medical devices from the healthcare, pharmaceuticals and veterinary products sector. Furthermore, it is found in drinking water and water supply, as well as in indoor air through air, dust and atmospheric transport, along with three other sectors. Recorded exposure routes for this substance include inhalation, oral, and touch.
Contaminant Type
  • PFAS
Chemical Structure
Synonyms
ValueSource
N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-hydroxyethyl)octane-1-sulphonamideGenerator
Chemical FormulaC12H10F17NO3S
Average Molecular Mass571.250 g/mol
Monoisotopic Mass571.011 g/mol
CAS Registry Number1691-99-2
IUPAC NameN-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-hydroxyethyl)octane-1-sulfonamide
Traditional NameN-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-hydroxyethyl)octane-1-sulfonamide
SMILESCCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI IdentifierInChI=1S/C12H10F17NO3S/c1-2-30(3-4-31)34(32,33)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h31H,2-4H2,1H3
InChI KeyHUFHNYZNTFSKCT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as perfluorooctane sulfonic acid and derivatives. These are organic compounds containing an octyl chain attached to the sulfur of a sulfonic acid (or a derivative thereof), where all hydrogens of the octyl chain are replaced by fluorine atoms.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassAlkyl fluorides
Direct ParentPerfluorooctane sulfonic acid and derivatives
Alternative Parents
Substituents
  • Perfluorooctane sulfonic acid or derivatives
  • Perfluoroalkane sulfonamidoethanol
  • Organic sulfonic acid amide
  • Organosulfonic acid amide
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Aminosulfonyl compound
  • Alkanolamine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alcohol
  • Primary alcohol
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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 Solubility0.048 g/LALOGPS
logP3.77ALOGPS
logP4.97ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)15.54ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area57.61 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity73.35 m³·mol⁻¹ChemAxon
Polarizability31.27 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0uk9-0450290000-b92e0e8972838bfb79d5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00lr-4300940000-92c707d86b962802d706Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014j-7920000000-7cc2dcd4611b9a5e2238Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0971010000-ffbc1f65e26d3901d6d3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00r2-2000290000-cf25103dbce51aab1114Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-8912100000-051ba99f43bb6585b6ebNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0000090000-87b3a945503c84e3d4d8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0000090000-87b3a945503c84e3d4d8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fk9-0202190000-06b51db92d191b435988Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0000090000-8d14cc5c2e28ab4ca97fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0089-6210890000-823d8376524517743fceNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0059-0000390000-d17163ec841cabafe9a7Not AvailableView Spectrum
Toxicity Profile
Toxicity ValuesNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000007Pesticides?Pesticides are synthetic chemicals designed to prevent, destroy, or control pests that threaten crops and agricultural productivity.Agriculture & land managementNot Available
CEDs000019Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.Air, dust & atmospheric transportPMC8963212
CEDs000115Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.Drinking water & water supplyNot Available
CEDs000120Wires and cables?Wires and cables are integral components in the transmission of electrical power and signals.Electrical & Electronic EquipmentNot Available
CEDs000121Printed circuit boards?Printed circuit boards (PCBs) are essential components in the manufacturing of electronic devices, serving as the backbone for electrical connections and circuit pathways.Electrical & Electronic EquipmentNot Available
CEDs000125Batteries?Batteries are devices that store and release electrical energy through electrochemical reactions.Electrical & Electronic EquipmentNot Available
CEDs000130Semiconductors?Semiconductors are materials that possess electrical conductivity between that of conductors and insulators, making them essential for various electronic applications, including transistors, diodes, and integrated circuits.Electrical & Electronic EquipmentNot Available
CEDs000138Lubricants?Lubricants are synthetic or petroleum-derived substances used to reduce friction between surfaces in machinery and equipment, enhancing operational efficiency and longevity.Energy, oil & gasNot Available
CEDs000147Food packaging?Food packaging often utilizes synthetic chemicals, such as plastics and coatings, to enhance durability, moisture resistance, and shelf life.Food, food processing & cookwareNot Available
CEDs000174Lubricants?Lubricants are synthetic or petroleum-based substances used to reduce friction and wear between moving parts in machinery and equipment.Industrial manufacturing & chemical processingNot Available
CEDs000234Medical devices?Medical devices often incorporate synthetic chemicals in their manufacturing processes, which can contribute to contamination in healthcare settings.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000451Carpets and Rugs?Carpets and rugs are commonly manufactured using synthetic fibers such as nylon, polyester, and polypropylene, which can be derived from petrochemical sources.Textiles, leather & furnishingsNot Available
CEDs000454Synthetic textiles?Synthetic textiles are materials derived from man-made fibers, such as polyester, nylon, and acrylic, which are produced through chemical processes involving petrochemicals.Textiles, leather & furnishingsNot Available
CEDs000490Personal care & cosmeticsNot Available
CEDs000492Cell phones?Cell phones contain a variety of synthetic chemicals and materials, including plastics, metals, and glass, which can contribute to environmental contamination.Electrical & Electronic EquipmentNot Available
CEDs000493Capacitors?Capacitors are electronic components that store and release electrical energy, often using dielectric materials that can include synthetic chemicals.Electrical & Electronic EquipmentNot Available
CEDs000494Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.Food, food processing & cookwareNot Available
CEDs000671Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.Aviation & AerospacePubChem
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementPubChem
CEDs000686Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.Building & ConstructionPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem, PMC11163811
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs01849Packaging ProductsPackagingPMC11163811
CEDs02255WaterAquatic systems & sedimentsPMC12371593
CEDs02589AirAir, dust & atmospheric transportPMC9876422 , PMC8963212
CEDs02590DustAir, dust & atmospheric transportPMC8963212
CEDs02619Settled DustAir, dust & atmospheric transportPMC11784640 , PMC11784640
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.207
Applicability Domain
0.327
Statistical Significance
0.5083
Supporting Reference Compounds
472
E-value
3956.92
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.207
Applicability Domain
0.327
Statistical Significance
0.4537
Supporting Reference Compounds
407
E-value
3532.33
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.205
Applicability Domain
0.239 Low confidence
Statistical Significance
0.0766
Supporting Reference Compounds
55
E-value
596.091
Click to view 3D structureOrganic anion transporter 3O88909Mus musculusPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.204 Low confidence
Statistical Significance
0.0171
Supporting Reference Compounds
1
E-value
133.122
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.327
Statistical Significance
0.4632
Supporting Reference Compounds
258
E-value
3605.66
Neutrophil collagenase structureClick to view 3D structureNeutrophil collagenaseP22894HumansPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.327
Statistical Significance
0.3409
Supporting Reference Compounds
176
E-value
2653.96
Click to view 3D structureLiver carboxylesterase B-1Q63010Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.198
Applicability Domain
0.239 Low confidence
Statistical Significance
0.0022
Supporting Reference Compounds
6
E-value
16.9711
Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2 structureClick to view 3D structureInositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2O43314HumansPredicted (SEA)
Prediction Confidence Score
0.196
Applicability Domain
0.196 Low confidence
Statistical Significance
4.00e-04
Supporting Reference Compounds
1
E-value
3.11397
Liver carboxylesterase structureClick to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.189
Applicability Domain
0.239 Low confidence
Statistical Significance
0.0368
Supporting Reference Compounds
20
E-value
286.641
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)
Prediction Confidence Score
0.184
Applicability Domain
0.327
Statistical Significance
0.7798
Supporting Reference Compounds
400
E-value
6070.76
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)
Prediction Confidence Score
0.179
Applicability Domain
0.191 Low confidence
Statistical Significance
0.0067
Supporting Reference Compounds
4
E-value
51.9254
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)
Prediction Confidence Score
0.178
Applicability Domain
0.327
Statistical Significance
0.7795
Supporting Reference Compounds
292
E-value
6068.35
Click to view 3D structureCarbonic anhydrase 4Q95323Bos taurusPredicted (SEA)
Prediction Confidence Score
0.176
Applicability Domain
0.327
Statistical Significance
0.2294
Supporting Reference Compounds
64
E-value
1785.78
Juvenile hormone esterase structureClick to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)
Prediction Confidence Score
0.176
Applicability Domain
0.186 Low confidence
Statistical Significance
0.0068
Supporting Reference Compounds
2
E-value
53.3267
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.175
Applicability Domain
0.186 Low confidence
Statistical Significance
0.7206
Supporting Reference Compounds
106
E-value
5609.5
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)
Prediction Confidence Score
0.175
Applicability Domain
0.186 Low confidence
Statistical Significance
0.2
Supporting Reference Compounds
40
E-value
1557.06
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.17
Applicability Domain
0.204 Low confidence
Statistical Significance
0.8117
Supporting Reference Compounds
332
E-value
6318.87
Acylcarnitine hydrolase structureClick to view 3D structureAcylcarnitine hydrolaseQ91WG0Mus musculusPredicted (SEA)
Prediction Confidence Score
0.168
Applicability Domain
0.17 Low confidence
Statistical Significance
0.0084
Supporting Reference Compounds
2
E-value
65.1598
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.167
Applicability Domain
0.204 Low confidence
Statistical Significance
0.8558
Supporting Reference Compounds
372
E-value
6662.57
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)
Prediction Confidence Score
0.165
Applicability Domain
0.236 Low confidence
Statistical Significance
0.8973
Supporting Reference Compounds
269
E-value
6985.49
Click to view 3D structureEsteraseA3QR02Chilo suppressalisPredicted (SEA)
Prediction Confidence Score
0.163
Applicability Domain
0.163 Low confidence
Statistical Significance
0.004
Supporting Reference Compounds
1
E-value
30.9061
Nuclear receptor ROR-gamma structureClick to view 3D structureNuclear receptor ROR-gammaP51449HumansPredicted (SEA)
Prediction Confidence Score
0.163
Applicability Domain
0.175 Low confidence
Statistical Significance
0.768
Supporting Reference Compounds
102
E-value
5979.21
Nuclear receptor ROR-alpha structureClick to view 3D structureNuclear receptor ROR-alphaP35398HumansPredicted (SEA)
Prediction Confidence Score
0.162
Applicability Domain
0.175 Low confidence
Statistical Significance
0.5853
Supporting Reference Compounds
41
E-value
4556.52
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.161
Applicability Domain
0.172 Low confidence
Statistical Significance
0.904
Supporting Reference Compounds
296
E-value
7037.57
Oxysterols receptor LXR-alpha structureClick to view 3D structureOxysterols receptor LXR-alphaQ13133HumansPredicted (SEA)
Prediction Confidence Score
0.16
Applicability Domain
0.182 Low confidence
Statistical Significance
0.7797
Supporting Reference Compounds
76
E-value
6069.75
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0244755
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 ID66919
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available