Perfluoroalkanesulfonamido sulfonate betaine E (PFSMSbtE n=4) (CED0005077)

Record Information

Version

1.0

Creation Date

2026-04-05 15:08:24 UTC

Update Date

2026-08-28 09:26:52 UTC

SynCED ID

CED0005077

Secondary Accession Numbers

CHEM104150

Identification

Common Name

Perfluoroalkanesulfonamido sulfonate betaine E (PFSMSbtE n=4)

Class

Small Molecule

Description

Perfluoroalkanesulfonamido sulfonate betaine E (PFSMSbtE n=4) 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 C14H24F9N2O7S2. With an average molecular weight of 567.50 g/mol, Perfluoroalkanesulfonamido sulfonate betaine E (PFSMSbtE n=4) is a heavy molecule. The substance is found in or released from 13 recorded sources across multiple 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 present in textiles, leather and furnishings, specifically in synthetic textiles and carpets and rugs. In the food, food processing and cookware sector, it is found in food packaging, while in healthcare, pharmaceuticals and veterinary products, it is linked to medical devices. Additionally, the compound is utilized as lubricants in both the energy, oil and gas sector and in industrial manufacturing and chemical processing. One other sector is also recorded as a source. Human exposure to Perfluoroalkanesulfonamido sulfonate betaine E (PFSMSbtE n=4) occurs through recorded routes including inhalation, oral ingestion, and touch.

Contaminant Type

PFAS

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₂₄F₉N₂O₇S₂

Average Molecular Mass

Not Available

Monoisotopic Mass

567.088 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

C[N+](C)(CCCN(CCO)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CC(CS(=O)(=O)O)O

InChI Identifier

InChI=1S/C14H23F9N2O7S2/c1-25(2,8-10(27)9-33(28,29)30)6-3-4-24(5-7-26)34(31,32)14(22,23)12(17,18)11(15,16)13(19,20)21/h10,26-27H,3-9H2,1-2H3/p+1

InChI Key

LZCFGHIYPLLDEX-UHFFFAOYSA-O

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
404.0 Log mg/kg [230:720]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000007	Pesticides?Pesticides are synthetic chemicals designed to prevent, destroy, or control pests that threaten crops and agricultural productivity.	Agriculture & land management	Not Available
CEDs000120	Wires and cables?Wires and cables are integral components in the transmission of electrical power and signals.	Electrical & Electronic Equipment	Not Available
CEDs000121	Printed 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 Equipment	Not Available
CEDs000125	Batteries?Batteries are devices that store and release electrical energy through electrochemical reactions.	Electrical & Electronic Equipment	Not Available
CEDs000130	Semiconductors?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 Equipment	Not Available
CEDs000138	Lubricants?Lubricants are synthetic or petroleum-derived substances used to reduce friction between surfaces in machinery and equipment, enhancing operational efficiency and longevity.	Energy, oil & gas	Not Available
CEDs000147	Food packaging?Food packaging often utilizes synthetic chemicals, such as plastics and coatings, to enhance durability, moisture resistance, and shelf life.	Food, food processing & cookware	Not Available
CEDs000174	Lubricants?Lubricants are synthetic or petroleum-based substances used to reduce friction and wear between moving parts in machinery and equipment.	Industrial manufacturing & chemical processing	Not Available
CEDs000234	Medical devices?Medical devices often incorporate synthetic chemicals in their manufacturing processes, which can contribute to contamination in healthcare settings.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000451	Carpets 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 & furnishings	Not Available
CEDs000454	Synthetic 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 & furnishings	Not Available
CEDs000490		Personal care & cosmetics	Not Available
CEDs000492	Cell phones?Cell phones contain a variety of synthetic chemicals and materials, including plastics, metals, and glass, which can contribute to environmental contamination.	Electrical & Electronic Equipment	Not Available
CEDs000493	Capacitors?Capacitors are electronic components that store and release electrical energy, often using dielectric materials that can include synthetic chemicals.	Electrical & Electronic Equipment	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P28570	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.196 Low confidence Statistical Significance 0.0015 Supporting Reference Compounds 1 E-value 12.0666
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.154 Applicability Domain 0.216 Low confidence Statistical Significance 0.9625 Supporting Reference Compounds 400 E-value 7492.83
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.152 Applicability Domain 0.216 Low confidence Statistical Significance 0.9655 Supporting Reference Compounds 472 E-value 7516.34
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.152 Applicability Domain 0.216 Low confidence Statistical Significance 0.951 Supporting Reference Compounds 407 E-value 7403.62
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	Prediction Confidence Score 0.15 Applicability Domain 0.175 Low confidence Statistical Significance 0.534 Supporting Reference Compounds 55 E-value 4157.23
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	Prediction Confidence Score 0.149 Applicability Domain 0.216 Low confidence Statistical Significance 0.9616 Supporting Reference Compounds 292 E-value 7485.83
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	Prediction Confidence Score 0.148 Applicability Domain 0.216 Low confidence Statistical Significance 0.9595 Supporting Reference Compounds 258 E-value 7469.71
Click to view 3D structure	Liver carboxylesterase B-1	Q63010	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.146 Applicability Domain 0.175 Low confidence Statistical Significance 0.0136 Supporting Reference Compounds 6 E-value 105.797
Click to view 3D structure	Neutrophil collagenase	P22894	Humans	Predicted (SEA)	Prediction Confidence Score 0.144 Applicability Domain 0.216 Low confidence Statistical Significance 0.9348 Supporting Reference Compounds 176 E-value 7277.58
Click to view 3D structure	Nuclear receptor ROR-gamma	P51449	Humans	Predicted (SEA)	Prediction Confidence Score 0.143 Applicability Domain 0.167 Low confidence Statistical Significance 0.9254 Supporting Reference Compounds 102 E-value 7203.93
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	Prediction Confidence Score 0.141 Applicability Domain 0.141 Low confidence Statistical Significance 0.016 Supporting Reference Compounds 1 E-value 124.325
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.141 Applicability Domain 0.175 Low confidence Statistical Significance 0.3607 Supporting Reference Compounds 20 E-value 2808.25
Click to view 3D structure	Nuclear receptor ROR-alpha	P35398	Humans	Predicted (SEA)	Prediction Confidence Score 0.139 Applicability Domain 0.167 Low confidence Statistical Significance 0.8532 Supporting Reference Compounds 41 E-value 6641.94
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.138 Applicability Domain 0.216 Low confidence Statistical Significance 0.6424 Supporting Reference Compounds 64 E-value 5001.19
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	Prediction Confidence Score 0.136 Applicability Domain 0.246 Low confidence Statistical Significance 0.9521 Supporting Reference Compounds 112 E-value 7411.71
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	Prediction Confidence Score 0.135 Applicability Domain 0.143 Low confidence Statistical Significance 0.9733 Supporting Reference Compounds 129 E-value 7577.38
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.135 Applicability Domain 0.141 Low confidence Statistical Significance 0.9986 Supporting Reference Compounds 1498 E-value 7774.18
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	Prediction Confidence Score 0.135 Applicability Domain 0.143 Low confidence Statistical Significance 0.9829 Supporting Reference Compounds 167 E-value 7651.96
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	Prediction Confidence Score 0.135 Applicability Domain 0.143 Low confidence Statistical Significance 0.9823 Supporting Reference Compounds 173 E-value 7647.44
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.134 Applicability Domain 0.136 Low confidence Statistical Significance 0.9854 Supporting Reference Compounds 296 E-value 7671.11
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.134 Applicability Domain 0.147 Low confidence Statistical Significance 0.9869 Supporting Reference Compounds 332 E-value 7683.17
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.134 Applicability Domain 0.147 Low confidence Statistical Significance 0.9905 Supporting Reference Compounds 372 E-value 7710.89
Click to view 3D structure	Cathepsin S	P25774	Humans	Predicted (SEA)	Prediction Confidence Score 0.133 Applicability Domain 0.143 Low confidence Statistical Significance 0.9804 Supporting Reference Compounds 141 E-value 7632.34
Click to view 3D structure	Carnitine O-palmitoyltransferase 2, mitochondrial	P23786	Humans	Predicted (SEA)	Prediction Confidence Score 0.133 Applicability Domain 0.153 Low confidence Statistical Significance 0.7213 Supporting Reference Compounds 14 E-value 5615.03
Click to view 3D structure	Macrophage metalloelastase	P39900	Humans	Predicted (SEA)	Prediction Confidence Score 0.133 Applicability Domain 0.146 Low confidence Statistical Significance 0.9741 Supporting Reference Compounds 136 E-value 7583.06