(2-Carboxylatoethyl)-3-((perfluoro-9-methyldecyl)-2-hydroxypropyl)aminopropyldimethylammonium (CED0136907)

Record Information

Version

1.0

Creation Date

2026-03-31 19:53:26 UTC

Update Date

2026-05-20 20:19:43 UTC

SynCED ID

CED0136907

Secondary Accession Numbers

CHEM057471

Identification

Common Name

(2-Carboxylatoethyl)-3-((perfluoro-9-methyldecyl)-2-hydroxypropyl)aminopropyldimethylammonium

Class

Small Molecule

Description

(2-Carboxylatoethyl)-3-((perfluoro-9-methyldecyl)-2-hydroxypropyl)aminopropyldimethylammonium belongs to the quaternary ammonium salts, a subclass of organonitrogen compounds within the organic compounds. With an average molecular weight of 800.40 g/mol, (2-Carboxylatoethyl)-3-((perfluoro-9-methyldecyl)-2-hydroxypropyl)aminopropyldimethylammonium is a heavy molecule. Its chemical formula is C22H24F23N2O3. This compound is associated with 13 recorded sources across various sectors. In the area of electrical and electronic equipment, it is found in or released from batteries, capacitors, cell phones, printed circuit boards, wires and cables, and one additional source. Within the healthcare, pharmaceuticals and veterinary products sector, it is linked to medical devices. In the energy, oil and gas sector as well as industrial manufacturing and chemical processing, it is found in lubricants. Other sources include food packaging from the food, food processing and cookware sector, and synthetic textiles, carpets and rugs from the textiles, leather and furnishings sector, along with one further sector. Recorded exposure routes for this substance include oral, inhalation, and touch.

Contaminant Type

PFAS

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄F₂₃N₂O₃

Average Molecular Mass

800.400 g/mol

Monoisotopic Mass

801.142 g/mol

CAS Registry Number

93777-12-9

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

[H]N(CCC[N+](C)(C)CCC([O-])=O)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

InChI Identifier

InChI=1S/C22H23F23N2O3/c1-47(2,7-4-11(49)50)6-3-5-46-9-10(48)8-12(23,24)14(26,27)16(30,31)18(34,35)20(38,39)19(36,37)17(32,33)15(28,29)13(25,21(40,41)42)22(43,44)45/h10,46,48H,3-9H2,1-2H3

InChI Key

STUDPFBKDMTGFQ-UHFFFAOYSA-N

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

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	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	Acetylpolyamine amidohydrolase	Q48935	Mycoplana ramosa	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.213 Low confidence Statistical Significance 8.60e-04 Supporting Reference Compounds 1 E-value 6.69503
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.194 Low confidence Statistical Significance 0.0035 Supporting Reference Compounds 1 E-value 27.1694
Click to view 3D structure	Beta-1 adrenergic receptor	P08588	Humans	Predicted (SEA)	Prediction Confidence Score 0.183 Applicability Domain 0.197 Low confidence Statistical Significance 0.7146 Supporting Reference Compounds 180 E-value 5562.79
Click to view 3D structure	Carnitine O-palmitoyltransferase 2, mitochondrial	P23786	Humans	Predicted (SEA)	Prediction Confidence Score 0.183 Applicability Domain 0.212 Low confidence Statistical Significance 0.1652 Supporting Reference Compounds 14 E-value 1286.3
Click to view 3D structure	Beta-2 adrenergic receptor	P07550	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.197 Low confidence Statistical Significance 0.8175 Supporting Reference Compounds 258 E-value 6364.17
Click to view 3D structure	Beta-3 adrenergic receptor	P13945	Humans	Predicted (SEA)	Prediction Confidence Score 0.18 Applicability Domain 0.197 Low confidence Statistical Significance 0.6759 Supporting Reference Compounds 145 E-value 5261.6
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P28570	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.179 Low confidence Statistical Significance 0.0029 Supporting Reference Compounds 1 E-value 22.4206
Click to view 3D structure	Cyclic nucleotide-gated channel alpha-1	Q00194	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.178 Applicability Domain 0.219 Low confidence Statistical Significance 0.0355 Supporting Reference Compounds 2 E-value 276.676
Click to view 3D structure	Beta-2 adrenergic receptor	P18762	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.176 Low confidence Statistical Significance 0.0528 Supporting Reference Compounds 1 E-value 411.277
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	Prediction Confidence Score 0.172 Applicability Domain 0.172 Low confidence Statistical Significance 0.0089 Supporting Reference Compounds 1 E-value 68.9744
Click to view 3D structure	Farnesyl diphosphate synthase	Q197X6	Toxoplasma gondii	Predicted (SEA)	Prediction Confidence Score 0.172 Applicability Domain 0.22 Low confidence Statistical Significance 0.0042 Supporting Reference Compounds 4 E-value 32.9302
Click to view 3D structure	Farnesyl synthetase, putative	Q964Q8	Trypanosoma cruzi	Predicted (SEA)	Prediction Confidence Score 0.172 Applicability Domain 0.22 Low confidence Statistical Significance 0.0105 Supporting Reference Compounds 2 E-value 81.586
Click to view 3D structure	Beta-1 adrenergic receptor	B0FL73	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.214 Low confidence Statistical Significance 0.2119 Supporting Reference Compounds 37 E-value 1649.94
Click to view 3D structure	Beta-2 adrenergic receptor	Q8K4Z4	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.214 Low confidence Statistical Significance 0.2925 Supporting Reference Compounds 48 E-value 2276.86
Click to view 3D structure	Inward rectifier potassium channel 2	P35561	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.169 Low confidence Statistical Significance 0.1586 Supporting Reference Compounds 1 E-value 1235.08
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.166 Applicability Domain 0.197 Low confidence Statistical Significance 0.9368 Supporting Reference Compounds 541 E-value 7293.23
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.164 Applicability Domain 0.197 Low confidence Statistical Significance 0.9731 Supporting Reference Compounds 506 E-value 7575.27
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.161 Applicability Domain 0.197 Low confidence Statistical Significance 0.9918 Supporting Reference Compounds 1130 E-value 7721.01
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.161 Applicability Domain 0.175 Low confidence Statistical Significance 0.8559 Supporting Reference Compounds 106 E-value 6663.27
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	Prediction Confidence Score 0.16 Applicability Domain 0.175 Low confidence Statistical Significance 0.3816 Supporting Reference Compounds 40 E-value 2970.73
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	Prediction Confidence Score 0.16 Applicability Domain 0.175 Low confidence Statistical Significance 0.4164 Supporting Reference Compounds 55 E-value 3241.33
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.159 Applicability Domain 0.197 Low confidence Statistical Significance 0.9933 Supporting Reference Compounds 1498 E-value 7733.15
Click to view 3D structure	Juvenile hormone esterase	Q9GPG0	Manduca sexta	Predicted (SEA)	Prediction Confidence Score 0.159 Applicability Domain 0.175 Low confidence Statistical Significance 0.0109 Supporting Reference Compounds 2 E-value 85.0114
Click to view 3D structure	Esterase	A3QR02	Chilo suppressalis	Predicted (SEA)	Prediction Confidence Score 0.159 Applicability Domain 0.159 Low confidence Statistical Significance 0.0047 Supporting Reference Compounds 1 E-value 36.8227
Click to view 3D structure	Beta-1 adrenergic receptor	P18090	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.157 Applicability Domain 0.185 Low confidence Statistical Significance 0.5492 Supporting Reference Compounds 43 E-value 4275.71