Perfluoroalkanesulfonamido sulfonate betaine E (PFSMSbtE n=5) (CED0005078)

Record Information

Version

1.0

Creation Date

2026-04-05 15:08:27 UTC

Update Date

2026-08-28 14:49:11 UTC

SynCED ID

CED0005078

Secondary Accession Numbers

CHEM104151

Identification

Common Name

Perfluoroalkanesulfonamido sulfonate betaine E (PFSMSbtE n=5)

Class

Small Molecule

Description

Perfluoroalkanesulfonamido sulfonate betaine E (PFSMSbtE 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 C15H24F11N2O7S2. With an average molecular weight of 617.50 g/mol, Perfluoroalkanesulfonamido sulfonate betaine E (PFSMSbtE n=5) is a heavy molecule. The compound is associated with 13 recorded sources across several sectors. In the electrical and electronic equipment sector, it is found in cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other source. It is present in textiles, leather and furnishings, specifically within carpets, rugs, and synthetic textiles. Within the food, food processing and cookware sector, it is found in food packaging. Other sources include medical devices from the healthcare, pharmaceuticals and veterinary products sector, as well as lubricants from both the energy, oil and gas sector and the industrial manufacturing and chemical processing sector. One additional sector is also recorded. Exposure to Perfluoroalkanesulfonamido sulfonate betaine E (PFSMSbtE n=5) occurs through oral, inhalation, and touch routes.

Contaminant Type

PFAS

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₂₄F₁₁N₂O₇S₂

Average Molecular Mass

Not Available

Monoisotopic Mass

617.085 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(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(CS(=O)(=O)O)O

InChI Identifier

InChI=1S/C15H23F11N2O7S2/c1-28(2,8-10(30)9-36(31,32)33)6-3-4-27(5-7-29)37(34,35)15(25,26)13(20,21)11(16,17)12(18,19)14(22,23)24/h10,29-30H,3-9H2,1-2H3/p+1

InChI Key

VJTAHORTNLQDOE-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
653.0 Log mg/kg [370:1200]	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	Cathepsin S	P25774	Humans	Predicted (SEA)	Prediction Confidence Score 0.132 Applicability Domain 0.141 Low confidence Statistical Significance 0.983 Supporting Reference Compounds 141 E-value 7652.81
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.132 Applicability Domain 0.145 Low confidence Statistical Significance 0.9921 Supporting Reference Compounds 372 E-value 7723.5
Click to view 3D structure	Macrophage metalloelastase	P39900	Humans	Predicted (SEA)	Prediction Confidence Score 0.132 Applicability Domain 0.145 Low confidence Statistical Significance 0.9774 Supporting Reference Compounds 136 E-value 7609.22
Click to view 3D structure	Carnitine O-palmitoyltransferase 2, mitochondrial	P23786	Humans	Predicted (SEA)	Prediction Confidence Score 0.131 Applicability Domain 0.151 Low confidence Statistical Significance 0.7423 Supporting Reference Compounds 14 E-value 5778.51
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P28570	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.193 Low confidence Statistical Significance 0.0019 Supporting Reference Compounds 1 E-value 14.48
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.153 Applicability Domain 0.213 Low confidence Statistical Significance 0.9675 Supporting Reference Compounds 400 E-value 7531.6
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.15 Applicability Domain 0.213 Low confidence Statistical Significance 0.9708 Supporting Reference Compounds 472 E-value 7557.52
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.15 Applicability Domain 0.213 Low confidence Statistical Significance 0.9587 Supporting Reference Compounds 407 E-value 7463.09
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	Prediction Confidence Score 0.148 Applicability Domain 0.172 Low confidence Statistical Significance 0.567 Supporting Reference Compounds 55 E-value 4413.82
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	Prediction Confidence Score 0.147 Applicability Domain 0.213 Low confidence Statistical Significance 0.9665 Supporting Reference Compounds 292 E-value 7523.97
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	Prediction Confidence Score 0.147 Applicability Domain 0.213 Low confidence Statistical Significance 0.9649 Supporting Reference Compounds 258 E-value 7511.52
Click to view 3D structure	Liver carboxylesterase B-1	Q63010	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.143 Applicability Domain 0.172 Low confidence Statistical Significance 0.015 Supporting Reference Compounds 6 E-value 117.007
Click to view 3D structure	Neutrophil collagenase	P22894	Humans	Predicted (SEA)	Prediction Confidence Score 0.142 Applicability Domain 0.213 Low confidence Statistical Significance 0.9434 Supporting Reference Compounds 176 E-value 7344.22
Click to view 3D structure	Nuclear receptor ROR-gamma	P51449	Humans	Predicted (SEA)	Prediction Confidence Score 0.141 Applicability Domain 0.165 Low confidence Statistical Significance 0.9337 Supporting Reference Compounds 102 E-value 7268.47
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	Prediction Confidence Score 0.139 Applicability Domain 0.139 Low confidence Statistical Significance 0.0167 Supporting Reference Compounds 1 E-value 129.852
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.139 Applicability Domain 0.172 Low confidence Statistical Significance 0.3885 Supporting Reference Compounds 20 E-value 3024.75
Click to view 3D structure	Nuclear receptor ROR-alpha	P35398	Humans	Predicted (SEA)	Prediction Confidence Score 0.137 Applicability Domain 0.165 Low confidence Statistical Significance 0.8664 Supporting Reference Compounds 41 E-value 6744.55
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.136 Applicability Domain 0.213 Low confidence Statistical Significance 0.6685 Supporting Reference Compounds 64 E-value 5204.38
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	Prediction Confidence Score 0.134 Applicability Domain 0.242 Low confidence Statistical Significance 0.958 Supporting Reference Compounds 112 E-value 7458.34
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	Prediction Confidence Score 0.133 Applicability Domain 0.141 Low confidence Statistical Significance 0.9768 Supporting Reference Compounds 129 E-value 7604.31
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.133 Applicability Domain 0.14 Low confidence Statistical Significance 0.9988 Supporting Reference Compounds 1498 E-value 7775.58
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	Prediction Confidence Score 0.133 Applicability Domain 0.141 Low confidence Statistical Significance 0.9853 Supporting Reference Compounds 167 E-value 7670.8
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	Prediction Confidence Score 0.133 Applicability Domain 0.141 Low confidence Statistical Significance 0.9851 Supporting Reference Compounds 173 E-value 7668.62
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.132 Applicability Domain 0.134 Low confidence Statistical Significance 0.9871 Supporting Reference Compounds 296 E-value 7684.73
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.132 Applicability Domain 0.145 Low confidence Statistical Significance 0.9892 Supporting Reference Compounds 332 E-value 7700.77