Perfluoroalkanesulfonamido quaternary ammonium sulfonate carboxylate A (qaPFSMp n=6) (CED0004596)

Record Information
Version1.0
Creation Date2026-04-05 15:08:38 UTC
Update Date2026-08-28 19:45:04 UTC
SynCED IDCED0004596
Secondary Accession Numbers
  • CHEM104152
Identification
Common NamePerfluoroalkanesulfonamido quaternary ammonium sulfonate carboxylate A (qaPFSMp n=6)
ClassSmall Molecule
Description
Perfluoroalkanesulfonamido quaternary ammonium sulfonate carboxylate A (qaPFSMp n=6) belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 665.50 g/mol, Perfluoroalkanesulfonamido quaternary ammonium sulfonate carboxylate A (qaPFSMp n=6) is a heavy molecule. It has the chemical formula C16H22F13N2O7S2. This compound is found in or released from 13 recorded sources across several sectors. Within electrical and electronic equipment, it is associated with cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other source. It is also found in textiles, leather and furnishings, specifically in carpets, rugs, and synthetic textiles. In the healthcare, pharmaceuticals and veterinary products sector, it is linked to medical devices, while in the food, food processing and cookware sector, it is associated with food packaging. Additionally, the compound is found in lubricants used in industrial manufacturing, chemical processing, and the energy, oil and gas sectors, as well as one other sector. Recorded exposure routes for this substance include oral, inhalation, and touch.
Contaminant Type
  • PFAS
Chemical Structure
SynonymsNot Available
Chemical FormulaC16H22F13N2O7S2
Average Molecular MassNot Available
Monoisotopic Mass665.066 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESC[N+](C)(CCCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCCS(=O)(=O)O
InChI IdentifierInChI=1S/C16H21F13N2O7S2/c1-31(2,7-4-8-39(34,35)36)6-3-5-30(9-10(32)33)40(37,38)16(28,29)14(23,24)12(19,20)11(17,18)13(21,22)15(25,26)27/h3-9H2,1-2H3,(H-,32,33,34,35,36)/p+1
InChI KeyULXXTBSQAWPGEP-UHFFFAOYSA-O
Chemical Taxonomy
ClassificationNot classified
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 PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
834.0 Log mg/kg [470:1500]RatLD50oralpredictedNot AvailableNot 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
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
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.303
Statistical Significance
0.3344
Supporting Reference Compounds
258
E-value
2603.36
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.303
Statistical Significance
0.4193
Supporting Reference Compounds
400
E-value
3264.06
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.303
Statistical Significance
0.3578
Supporting Reference Compounds
292
E-value
2785.6
Neutrophil collagenase structureClick to view 3D structureNeutrophil collagenaseP22894HumansPredicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.303
Statistical Significance
0.2425
Supporting Reference Compounds
176
E-value
1887.84
Beta-lactamase VIM-1 structureClick to view 3D structureBeta-lactamase VIM-1Q9XAY4Pseudomonas aeruginosaPredicted (SEA)
Prediction Confidence Score
0.213
Applicability Domain
0.213 Low confidence
Statistical Significance
3.90e-04
Supporting Reference Compounds
1
E-value
3.03612
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.208
Applicability Domain
0.303
Statistical Significance
0.4968
Supporting Reference Compounds
472
E-value
3867.94
Click to view 3D structureCarbonic anhydrase 4Q95323Bos taurusPredicted (SEA)
Prediction Confidence Score
0.207
Applicability Domain
0.303
Statistical Significance
0.0875
Supporting Reference Compounds
64
E-value
681.025
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.205
Applicability Domain
0.303
Statistical Significance
0.4686
Supporting Reference Compounds
407
E-value
3647.94
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.189
Applicability Domain
0.189 Low confidence
Statistical Significance
0.0021
Supporting Reference Compounds
1
E-value
16.1148
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P48029HumansPredicted (SEA)
Prediction Confidence Score
0.189
Applicability Domain
0.189 Low confidence
Statistical Significance
0.0011
Supporting Reference Compounds
1
E-value
8.40772
Matrix metalloproteinase-14 structureClick to view 3D structureMatrix metalloproteinase-14P50281HumansPredicted (SEA)
Prediction Confidence Score
0.188
Applicability Domain
0.231 Low confidence
Statistical Significance
0.5864
Supporting Reference Compounds
198
E-value
4565.0
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)
Prediction Confidence Score
0.186
Applicability Domain
0.231 Low confidence
Statistical Significance
0.7072
Supporting Reference Compounds
269
E-value
5505.81
Click to view 3D structureOrganic anion transporter 3O88909Mus musculusPredicted (SEA)
Prediction Confidence Score
0.18
Applicability Domain
0.18 Low confidence
Statistical Significance
0.0379
Supporting Reference Compounds
1
E-value
295.126
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.179
Applicability Domain
0.207 Low confidence
Statistical Significance
0.2133
Supporting Reference Compounds
55
E-value
1660.21
Click to view 3D structureLiver carboxylesterase B-1Q63010Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.178
Applicability Domain
0.207 Low confidence
Statistical Significance
0.0044
Supporting Reference Compounds
6
E-value
33.9423
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.175
Applicability Domain
0.182 Low confidence
Statistical Significance
0.7842
Supporting Reference Compounds
372
E-value
6104.94
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)
Prediction Confidence Score
0.173
Applicability Domain
0.191 Low confidence
Statistical Significance
0.6822
Supporting Reference Compounds
193
E-value
5310.72
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.172
Applicability Domain
0.182 Low confidence
Statistical Significance
0.7928
Supporting Reference Compounds
332
E-value
6171.96
Liver carboxylesterase structureClick to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.171
Applicability Domain
0.207 Low confidence
Statistical Significance
0.0963
Supporting Reference Compounds
20
E-value
750.077
Matrix metalloproteinase-16 structureClick to view 3D structureMatrix metalloproteinase-16P51512HumansPredicted (SEA)
Prediction Confidence Score
0.169
Applicability Domain
0.231 Low confidence
Statistical Significance
0.4039
Supporting Reference Compounds
29
E-value
3144.17
Glutamyl aminopeptidase structureClick to view 3D structureGlutamyl aminopeptidaseQ07075HumansPredicted (SEA)
Prediction Confidence Score
0.167
Applicability Domain
0.188 Low confidence
Statistical Significance
0.0256
Supporting Reference Compounds
8
E-value
199.06
Stromelysin-1 structureClick to view 3D structureStromelysin-1P08254HumansPredicted (SEA)
Prediction Confidence Score
0.166
Applicability Domain
0.192 Low confidence
Statistical Significance
0.8342
Supporting Reference Compounds
200
E-value
6494.42
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)
Prediction Confidence Score
0.159
Applicability Domain
0.169 Low confidence
Statistical Significance
0.0111
Supporting Reference Compounds
4
E-value
86.1012
Inward rectifier potassium channel 2 structureClick to view 3D structureInward rectifier potassium channel 2P35561Mus musculusPredicted (SEA)
Prediction Confidence Score
0.159
Applicability Domain
0.159 Low confidence
Statistical Significance
0.2165
Supporting Reference Compounds
1
E-value
1685.36
Macrophage metalloelastase structureClick to view 3D structureMacrophage metalloelastaseP39900HumansPredicted (SEA)
Prediction Confidence Score
0.158
Applicability Domain
0.174 Low confidence
Statistical Significance
0.8525
Supporting Reference Compounds
136
E-value
6636.88
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available