Perfluoroalkanesulfonamido betaine B (PFSMbtB n=5) (CED0001587)

Record Information
Version1.0
Creation Date2026-04-05 15:06:57 UTC
Update Date2026-08-28 00:57:56 UTC
SynCED IDCED0001587
Secondary Accession Numbers
  • CHEM104138
Identification
Common NamePerfluoroalkanesulfonamido betaine B (PFSMbtB n=5)
ClassSmall Molecule
Description
Perfluoroalkanesulfonamido betaine B (PFSMbtB n=5) belongs to the organosulfonic acids and derivatives, a subclass of organic sulfonic acids and derivatives within the organic compounds. This compound has the chemical formula C13H18F11N2O4S. With an average molecular weight of 507.34 g/mol, Perfluoroalkanesulfonamido betaine B (PFSMbtB n=5) is a heavy molecule. The substance is found in or released from 13 recorded sources across multiple sectors. In the electrical and electronic equipment sector, it is associated with capacitors, cell phones, batteries, printed circuit boards, wires and cables, and one additional source. Within textiles, leather and furnishings, it is found in carpets, rugs, and synthetic textiles. Other recorded sources include food packaging from the food, food processing and cookware sector, as well as medical devices from the healthcare, pharmaceuticals and veterinary products sector. Additionally, the compound is identified in lubricants used in industrial manufacturing, chemical processing, and the energy, oil and gas sectors, along with one other sector. Recorded exposure routes for this compound include touch, oral, and inhalation.
Contaminant Type
  • PFAS
Chemical Structure
SynonymsNot Available
Chemical FormulaC13H18F11N2O4S
Average Molecular MassNot Available
Monoisotopic Mass507.081 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESC[N+](C)(CCCNS(=O)(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)CCC(=O)O
InChI IdentifierInChI=1S/C13H17F11N2O4S/c1-26(2,7-4-8(27)28)6-3-5-25-31(29,30)13(23,24)11(18,19)9(14,15)10(16,17)12(20,21)22/h25H,3-7H2,1-2H3/p+1
InChI KeyOJVQPNOEIBXLJJ-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
1265.0 Log mg/kg [710:2300]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
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.21
Applicability Domain
0.217 Low confidence
Statistical Significance
0.2951
Supporting Reference Compounds
127
E-value
2297.72
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.207
Applicability Domain
0.217 Low confidence
Statistical Significance
0.2442
Supporting Reference Compounds
197
E-value
1901.0
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.206
Applicability Domain
0.281 Low confidence
Statistical Significance
0.4559
Supporting Reference Compounds
407
E-value
3548.91
Lysine-specific demethylase 2A structureClick to view 3D structureLysine-specific demethylase 2AQ9Y2K7HumansPredicted (SEA)
Prediction Confidence Score
0.206
Applicability Domain
0.213 Low confidence
Statistical Significance
0.0686
Supporting Reference Compounds
35
E-value
533.812
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.204 Low confidence
Statistical Significance
0.0013
Supporting Reference Compounds
1
E-value
10.5096
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.217 Low confidence
Statistical Significance
0.2922
Supporting Reference Compounds
89
E-value
2274.68
Histone lysine demethylase PHF8 structureClick to view 3D structureHistone lysine demethylase PHF8Q9UPP1HumansPredicted (SEA)
Prediction Confidence Score
0.2
Applicability Domain
0.213 Low confidence
Statistical Significance
0.0052
Supporting Reference Compounds
14
E-value
40.793
Click to view 3D structureSodium- and chloride-dependent GABA transporter 2P31646Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.2
Applicability Domain
0.2 Low confidence
Statistical Significance
0.0019
Supporting Reference Compounds
1
E-value
15.1806
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)
Prediction Confidence Score
0.197
Applicability Domain
0.281 Low confidence
Statistical Significance
0.6463
Supporting Reference Compounds
400
E-value
5031.47
Acetylpolyamine amidohydrolase structureClick to view 3D structureAcetylpolyamine amidohydrolaseQ48935Mycoplana ramosaPredicted (SEA)
Prediction Confidence Score
0.196
Applicability Domain
0.196 Low confidence
Statistical Significance
0.0013
Supporting Reference Compounds
1
E-value
10.1204
Transient receptor potential cation channel subfamily V member 2 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.196
Applicability Domain
0.217 Low confidence
Statistical Significance
0.0184
Supporting Reference Compounds
21
E-value
143.243
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.195
Applicability Domain
0.217 Low confidence
Statistical Significance
0.5519
Supporting Reference Compounds
192
E-value
4296.5
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.194
Applicability Domain
0.281 Low confidence
Statistical Significance
0.6435
Supporting Reference Compounds
472
E-value
5009.83
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.193
Applicability Domain
0.2 Low confidence
Statistical Significance
0.1231
Supporting Reference Compounds
55
E-value
958.09
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)
Prediction Confidence Score
0.193
Applicability Domain
0.217 Low confidence
Statistical Significance
0.257
Supporting Reference Compounds
56
E-value
2000.72
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)
Prediction Confidence Score
0.19
Applicability Domain
0.217 Low confidence
Statistical Significance
0.5616
Supporting Reference Compounds
149
E-value
4372.17
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)
Prediction Confidence Score
0.19
Applicability Domain
0.281 Low confidence
Statistical Significance
0.6475
Supporting Reference Compounds
292
E-value
5041.13
Inward rectifier potassium channel 2 structureClick to view 3D structureInward rectifier potassium channel 2P35561Mus musculusPredicted (SEA)
Prediction Confidence Score
0.19
Applicability Domain
0.19 Low confidence
Statistical Significance
0.0902
Supporting Reference Compounds
1
E-value
702.2
Free fatty acid receptor 4 structureClick to view 3D structureFree fatty acid receptor 4Q5NUL3HumansPredicted (SEA)
Prediction Confidence Score
0.188
Applicability Domain
0.217 Low confidence
Statistical Significance
0.469
Supporting Reference Compounds
63
E-value
3651.21
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)
Prediction Confidence Score
0.188
Applicability Domain
0.224 Low confidence
Statistical Significance
0.458
Supporting Reference Compounds
172
E-value
3565.34
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)
Prediction Confidence Score
0.187
Applicability Domain
0.281 Low confidence
Statistical Significance
0.6687
Supporting Reference Compounds
258
E-value
5205.93
Neutrophil collagenase structureClick to view 3D structureNeutrophil collagenaseP22894HumansPredicted (SEA)
Prediction Confidence Score
0.186
Applicability Domain
0.281 Low confidence
Statistical Significance
0.5349
Supporting Reference Compounds
176
E-value
4164.47
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.186
Applicability Domain
0.2 Low confidence
Statistical Significance
0.5905
Supporting Reference Compounds
106
E-value
4596.92
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.185
Applicability Domain
0.217 Low confidence
Statistical Significance
0.5955
Supporting Reference Compounds
242
E-value
4635.69
Click to view 3D structureThromboxane A2 receptorP34978Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.183
Applicability Domain
0.214 Low confidence
Statistical Significance
0.0435
Supporting Reference Compounds
7
E-value
338.956
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available