1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoro-N-(2-hydroxyethyl)-N-methyl-1-heptanesulfonamide (CED0189169)

Record Information
Version1.0
Creation Date2016-05-19 04:26:40 UTC
Update Date2026-08-18 05:17:33 UTC
Accession NumberCHEM014248
Identification
Common Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoro-N-(2-hydroxyethyl)-N-methyl-1-heptanesulfonamide
ClassSmall Molecule
Description
1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoro-N-(2-hydroxyethyl)-N-methyl-1-heptanesulfonamide belongs to the alkyl fluorides, a subclass of alkyl halides within the organic compounds. With an average molecular weight of 507.21 g/mol, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoro-N-(2-hydroxyethyl)-N-methyl-1-heptanesulfonamide is a heavy molecule. It is characterized by the chemical formula C10H8F15NO3S. This compound has been found in or released from 13 recorded sources across several sectors. In electrical and electronic equipment, it is associated with batteries, capacitors, printed circuit boards, wires and cables, cell phones, and one additional source. It is present in synthetic textiles, rugs, and carpets within the textiles, leather and furnishings sector. Other sources include medical devices from the healthcare, pharmaceuticals and veterinary products sector, food packaging from the food, food processing and cookware sector, and lubricants used in both industrial manufacturing and chemical processing as well as energy, oil and gas. One additional sector is also recorded. Exposure routes for this compound include touch, oral, and inhalation.
Contaminant Type
  • PFAS
Chemical Structure
Synonyms
ValueSource
1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoro-N-(2-hydroxyethyl)-N-methylheptane-1-sulphonamideGenerator
Chemical FormulaC10H8F15NO3S
Average Molecular Mass507.210 g/mol
Monoisotopic Mass506.999 g/mol
CAS Registry Number68555-76-0
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-N-(2-hydroxyethyl)-N-methylheptane-1-sulfonamide
Traditional Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-N-(2-hydroxyethyl)-N-methylheptane-1-sulfonamide
SMILESCN(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)F
InChI IdentifierInChI=1S/C10H8F15NO3S/c1-26(2-3-27)30(28,29)10(24,25)8(19,20)6(15,16)4(11,12)5(13,14)7(17,18)9(21,22)23/h27H,2-3H2,1H3
InChI KeyUIZUTEDYGNRNSW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as perfluoroalkane sulfonamidoethanols. These are organic compounds containing an alkyl chain attached to the sulfur of a sulfonamidoethanol group, where all hydrogens of the alkyl chain are replaced by fluorine atoms.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassAlkyl fluorides
Direct ParentPerfluoroalkane sulfonamidoethanols
Alternative Parents
Substituents
  • Perfluoroalkane sulfonamidoethanol
  • Organic sulfonic acid amide
  • Organosulfonic acid amide
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Aminosulfonyl compound
  • Sulfonyl
  • Alkanolamine
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary alcohol
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organic nitrogen compound
  • 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 Solubility0.05 g/LALOGPS
logP3.78ALOGPS
logP3.91ChemAxon
logS-4ALOGPS
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 Count9ChemAxon
Refractivity63.93 m³·mol⁻¹ChemAxon
Polarizability27.73 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05n0-2550950000-4fe426b22e7589780f3aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00lr-1203900000-35a0839ad0690e22bde3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kb-9610000000-9cf3a42d251bde84bca6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0950010000-68218a5555dbdaa04c04Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00li-2000900000-2daac50fc12ceebe7090Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01po-9410100000-a92971f6f43b6439b1daNot AvailableView Spectrum
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
282.0Log mg/kg[160:500]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
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)3221.95
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)2822.89
Neutrophil collagenase structureClick to view 3D structureNeutrophil collagenaseP22894HumansPredicted (SEA)2323.33
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)3432.61
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)4894.15
Oxysterols receptor LXR-alpha structureClick to view 3D structureOxysterols receptor LXR-alphaQ13133HumansPredicted (SEA)2217.46
Oxysterols receptor LXR-beta structureClick to view 3D structureOxysterols receptor LXR-betaP55055HumansPredicted (SEA)2040.04
Click to view 3D structureCarbonic anhydrase 4Q95323Bos taurusPredicted (SEA)1117.37
Click to view 3D structureLiver carboxylesterase B-1Q63010Rattus norvegicusPredicted (SEA)23.8219
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)5239.64
Click to view 3D structureOrganic anion transporter 3O88909Mus musculusPredicted (SEA)237.362
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)1249.4
Click to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)441.094
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)6116.15
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)7365.24
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)6144.95
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)6496.6
Nuclear receptor subfamily 1 group I member 2 structureClick to view 3D structureNuclear receptor subfamily 1 group I member 2O75469HumansPredicted (SEA)6423.18
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P48029HumansPredicted (SEA)16.0369
Nuclear receptor ROR-gamma structureClick to view 3D structureNuclear receptor ROR-gammaP51449HumansPredicted (SEA)5425.47
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)6113.42
Nuclear receptor ROR-alpha structureClick to view 3D structureNuclear receptor ROR-alphaP35398HumansPredicted (SEA)3947.11
Click to view 3D structureBeta-lactamase VIM-1Q9XAY4Pseudomonas aeruginosaPredicted (SEA)9.809
Sphingosine 1-phosphate receptor 4 structureClick to view 3D structureSphingosine 1-phosphate receptor 4O95977HumansPredicted (SEA)6070.92
5-hydroxytryptamine receptor 1B structureClick to view 3D structure5-hydroxytryptamine receptor 1BP28222HumansPredicted (SEA)7326.86
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 ID110557
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References