Perfluoroalkanesulfonamido quaternary ammonium diol B (qaPFSMf n=4) (CED0006844)

Record Information
Version1.0
Creation Date2026-04-05 15:04:13 UTC
Update Date2026-08-28 03:02:59 UTC
SynCED IDCED0006844
Secondary Accession Numbers
  • CHEM104114
Identification
Common NamePerfluoroalkanesulfonamido quaternary ammonium diol B (qaPFSMf n=4)
ClassSmall Molecule
Description
Perfluoroalkanesulfonamido quaternary ammonium diol B (qaPFSMf n=4) is an organic compound with the chemical formula $\text{C}_{13}\text{H}_{22}\text{F}_{9}\text{N}_{2}\text{O}_{4}\text{S}$ and an average molecular weight of 473.38 g/mol. Perfluoroalkanesulfonamido quaternary ammonium diol B (qaPFSMf n=4) belongs to the organosulfonic acids and derivatives, a subclass of organic sulfonic acids and derivatives within the organic compounds. This compound has been identified in or released from 13 recorded sources across several diverse sectors. In the electrical and electronic equipment sector, it is associated with cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among others. Within the textiles, leather, and furnishings sector, it is found in synthetic textiles as well as carpets and rugs. Other sources include food packaging from the food, food processing, and cookware sector, and medical devices from the healthcare, pharmaceuticals, and veterinary products sector. Additionally, it is utilized as lubricants within both the energy, oil, and gas sector and the industrial manufacturing and chemical processing sector. Recorded routes of human exposure to the compound include inhalation, oral ingestion, and touch.
Contaminant Type
  • PFAS
Chemical Structure
SynonymsNot Available
Chemical FormulaC13H22F9N2O4S
Average Molecular MassNot Available
Monoisotopic Mass473.116 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESC[N+](C)(CCCN(CCO)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CCO
InChI IdentifierInChI=1S/C13H22F9N2O4S/c1-24(2,7-9-26)6-3-4-23(5-8-25)29(27,28)13(21,22)11(16,17)10(14,15)12(18,19)20/h25-26H,3-9H2,1-2H3/q+1
InChI KeyJWBCFCBYPBNIEC-UHFFFAOYSA-N
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
806.0 Log mg/kg [450:1400]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
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
0.333
Statistical Significance
5.00e-05
Supporting Reference Compounds
1
E-value
0.389246
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)
Prediction Confidence Score
0.192
Applicability Domain
0.295 Low confidence
Statistical Significance
0.6108
Supporting Reference Compounds
258
E-value
4755.42
Neutrophil collagenase structureClick to view 3D structureNeutrophil collagenaseP22894HumansPredicted (SEA)
Prediction Confidence Score
0.192
Applicability Domain
0.295 Low confidence
Statistical Significance
0.4724
Supporting Reference Compounds
176
E-value
3677.6
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.181
Applicability Domain
0.212 Low confidence
Statistical Significance
0.2023
Supporting Reference Compounds
55
E-value
1574.81
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.179
Applicability Domain
0.295 Low confidence
Statistical Significance
0.8023
Supporting Reference Compounds
472
E-value
6245.69
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.179
Applicability Domain
0.295 Low confidence
Statistical Significance
0.757
Supporting Reference Compounds
407
E-value
5893.58
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)
Prediction Confidence Score
0.177
Applicability Domain
0.295 Low confidence
Statistical Significance
0.8426
Supporting Reference Compounds
400
E-value
6559.81
Click to view 3D structureLiver carboxylesterase B-1Q63010Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.175
Applicability Domain
0.212 Low confidence
Statistical Significance
0.0049
Supporting Reference Compounds
6
E-value
37.9904
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)
Prediction Confidence Score
0.173
Applicability Domain
0.295 Low confidence
Statistical Significance
0.823
Supporting Reference Compounds
292
E-value
6407.38
Liver carboxylesterase structureClick to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.167
Applicability Domain
0.212 Low confidence
Statistical Significance
0.1157
Supporting Reference Compounds
20
E-value
900.716
Click to view 3D structureOrganic anion transporter 3O88909Mus musculusPredicted (SEA)
Prediction Confidence Score
0.161
Applicability Domain
0.161 Low confidence
Statistical Significance
0.0763
Supporting Reference Compounds
1
E-value
593.834
Click to view 3D structureCarbonic anhydrase 4Q95323Bos taurusPredicted (SEA)
Prediction Confidence Score
0.161
Applicability Domain
0.295 Low confidence
Statistical Significance
0.371
Supporting Reference Compounds
64
E-value
2887.89
Macrophage metalloelastase structureClick to view 3D structureMacrophage metalloelastaseP39900HumansPredicted (SEA)
Prediction Confidence Score
0.16
Applicability Domain
0.233 Low confidence
Statistical Significance
0.8424
Supporting Reference Compounds
136
E-value
6557.94
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)
Prediction Confidence Score
0.158
Applicability Domain
0.17 Low confidence
Statistical Significance
0.0113
Supporting Reference Compounds
4
E-value
88.3589
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)
Prediction Confidence Score
0.158
Applicability Domain
0.233 Low confidence
Statistical Significance
0.9371
Supporting Reference Compounds
269
E-value
7295.64
Juvenile hormone esterase structureClick to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)
Prediction Confidence Score
0.156
Applicability Domain
0.163 Low confidence
Statistical Significance
0.0119
Supporting Reference Compounds
2
E-value
92.7184
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)
Prediction Confidence Score
0.155
Applicability Domain
0.163 Low confidence
Statistical Significance
0.4638
Supporting Reference Compounds
40
E-value
3610.65
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.154
Applicability Domain
0.163 Low confidence
Statistical Significance
0.8989
Supporting Reference Compounds
106
E-value
6998.02
Apoptotic protease-activating factor 1 structureClick to view 3D structureApoptotic protease-activating factor 1O14727HumansPredicted (SEA)
Prediction Confidence Score
0.154
Applicability Domain
0.296 Low confidence
Statistical Significance
0.8342
Supporting Reference Compounds
112
E-value
6494.03
Cyclic nucleotide-gated channel alpha-1 structureClick to view 3D structureCyclic nucleotide-gated channel alpha-1Q00194Bos taurusPredicted (SEA)
Prediction Confidence Score
0.151
Applicability Domain
0.179 Low confidence
Statistical Significance
0.1122
Supporting Reference Compounds
2
E-value
873.702
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.15
Applicability Domain
0.183 Low confidence
Statistical Significance
0.944
Supporting Reference Compounds
332
E-value
7348.81
Acylcarnitine hydrolase structureClick to view 3D structureAcylcarnitine hydrolaseQ91WG0Mus musculusPredicted (SEA)
Prediction Confidence Score
0.15
Applicability Domain
0.151 Low confidence
Statistical Significance
0.0142
Supporting Reference Compounds
2
E-value
110.39
DNA (cytosine-5)-methyltransferase 1 structureClick to view 3D structureDNA (cytosine-5)-methyltransferase 1P26358HumansPredicted (SEA)
Prediction Confidence Score
0.146
Applicability Domain
0.296 Low confidence
Statistical Significance
0.9268
Supporting Reference Compounds
116
E-value
7215.38
Matrilysin structureClick to view 3D structureMatrilysinP09237HumansPredicted (SEA)
Prediction Confidence Score
0.146
Applicability Domain
0.233 Low confidence
Statistical Significance
0.9088
Supporting Reference Compounds
105
E-value
7075.02
Click to view 3D structureEsteraseA3QR02Chilo suppressalisPredicted (SEA)
Prediction Confidence Score
0.145
Applicability Domain
0.145 Low confidence
Statistical Significance
0.008
Supporting Reference Compounds
1
E-value
62.3572
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available