N,N,N-Tributylbutan-1-aminium nonafluorobutane-1-sulfonate (CED0183329)

Record Information

Version

1.0

Creation Date

2026-04-06 06:56:46 UTC

Update Date

2026-05-21 07:14:46 UTC

SynCED ID

CED0183329

Secondary Accession Numbers

CHEM119521

Identification

Common Name

N,N,N-Tributylbutan-1-aminium nonafluorobutane-1-sulfonate

Class

Small Molecule

Description

N,N,N-Tributylbutan-1-aminium nonafluorobutane-1-sulfonate belongs to the alkyl fluorides, a subclass of alkyl halides within the organic compounds. With an average molecular weight of 541.56 g/mol, N,N,N-Tributylbutan-1-aminium nonafluorobutane-1-sulfonate is a heavy molecule. This compound is characterized by the chemical formula C20H36F9NO3S. The substance has been identified 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 found in textiles, leather and furnishings, specifically in synthetic textiles and carpets and rugs. In the healthcare, pharmaceuticals and veterinary products sector, it is linked to medical devices, while in food, food processing and cookware, it is found in food packaging. Additionally, the compound is utilized as lubricants in both energy, oil and gas, as well as industrial manufacturing and chemical processing sectors. One other sector is also recorded as a source. Exposure to N,N,N-Tributylbutan-1-aminium nonafluorobutane-1-sulfonate can occur through inhalation, oral intake, or touch.

Contaminant Type

PFAS

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₃₆F₉NO₃S

Average Molecular Mass

541.560 g/mol

Monoisotopic Mass

541.227 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCCC[N+](CCCC)(CCCC)CCCC.[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI Identifier

InChI=1S/C16H36N.C4HF9O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-16H2,1-4H3;(H,14,15,16)/q+1;/p-1

InChI Key

VECGWISURDHBJL-UHFFFAOYSA-M

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
974.0 Log mg/kg [550:1700]	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
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000521	Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.	Electrical & Electronic Equipment	PubChem
CEDs000643	Headwear?Headwear made from synthetic materials often incorporates chemicals used in the manufacturing and finishing processes, such as dyes, flame retardants, and water repellents.	Textiles, leather & furnishings	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem

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	Phospholipase B	Q9P8P2	Cryptococcus neoformans	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.344 Statistical Significance 5.00e-05 Supporting Reference Compounds 1 E-value 0.389246
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.333 Statistical Significance 0.0029 Supporting Reference Compounds 55 E-value 22.2649
Click to view 3D structure	Liver carboxylesterase B-1	Q63010	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.333 Statistical Significance 1.60e-04 Supporting Reference Compounds 6 E-value 1.24559
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.333 Statistical Significance 6.80e-04 Supporting Reference Compounds 20 E-value 5.29375
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.306 Statistical Significance 0.0293 Supporting Reference Compounds 106 E-value 227.787
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.282 Low confidence Statistical Significance 0.0023 Supporting Reference Compounds 40 E-value 18.2167
Click to view 3D structure	Juvenile hormone esterase	Q9GPG0	Manduca sexta	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.282 Low confidence Statistical Significance 6.30e-04 Supporting Reference Compounds 2 E-value 4.9045
Click to view 3D structure	CG8425-PA [Drosophila melanogaster]	A1ZA98	Drosophila melanogaster	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.282 Low confidence Statistical Significance 5.90e-04 Supporting Reference Compounds 4 E-value 4.5931
Click to view 3D structure	Acylcarnitine hydrolase	Q91WG0	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.256 Low confidence Statistical Significance 6.40e-04 Supporting Reference Compounds 2 E-value 4.98235
Click to view 3D structure	Fatty-acid amide hydrolase 1	O08914	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.306 Statistical Significance 0.0263 Supporting Reference Compounds 46 E-value 204.821
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.306 Statistical Significance 0.0897 Supporting Reference Compounds 102 E-value 698.463
Click to view 3D structure	Solute carrier family 22 member 2	Q9R0W2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.414 Statistical Significance 8.20e-04 Supporting Reference Compounds 14 E-value 6.38364
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.306 Statistical Significance 0.0546 Supporting Reference Compounds 83 E-value 425.212
Click to view 3D structure	Cannabinoid receptor 1	P47746	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.306 Statistical Significance 0.0223 Supporting Reference Compounds 42 E-value 173.993
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P28570	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.225 Low confidence Statistical Significance 8.80e-04 Supporting Reference Compounds 1 E-value 6.85073
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.25 Low confidence Statistical Significance 0.3598 Supporting Reference Compounds 407 E-value 2800.86
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.25 Low confidence Statistical Significance 0.2753 Supporting Reference Compounds 127 E-value 2143.03
Click to view 3D structure	Macrophage scavenger receptor types I and II	P30204	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.211 Low confidence Statistical Significance 0.0171 Supporting Reference Compounds 1 E-value 132.966
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.211 Low confidence Statistical Significance 0.0108 Supporting Reference Compounds 15 E-value 84.0772
Click to view 3D structure	Farnesyl pyrophosphate synthase	P14324	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.214 Low confidence Statistical Significance 0.0158 Supporting Reference Compounds 22 E-value 122.768
Click to view 3D structure	Farnesyl pyrophosphate synthase	Q0GKD7	Leishmania donovani	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.214 Low confidence Statistical Significance 0.0038 Supporting Reference Compounds 14 E-value 29.5049
Click to view 3D structure	Geranylgeranyl pyrophosphate synthase	O95749	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.214 Low confidence Statistical Significance 0.0059 Supporting Reference Compounds 15 E-value 46.3203
Click to view 3D structure	All-trans-retinol dehydrogenase [NAD(+)] ADH7	P40394	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.205 Low confidence Statistical Significance 0.0029 Supporting Reference Compounds 1 E-value 22.5763
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.25 Low confidence Statistical Significance 0.5868 Supporting Reference Compounds 472 E-value 4568.58
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.211 Low confidence Statistical Significance 0.3137 Supporting Reference Compounds 197 E-value 2442.21