[{3-[(Perfluorononanoyl)amino]propyl}(dimethyl)ammonio]acetate (CED0157430)

Record Information
Version1.0
Creation Date2026-04-06 05:35:00 UTC
Update Date2026-05-21 04:19:42 UTC
SynCED IDCED0157430
Secondary Accession Numbers
  • CHEM118186
Identification
Common Name[{3-[(Perfluorononanoyl)amino]propyl}(dimethyl)ammonio]acetate
ClassSmall Molecule
Description
[{3-[(Perfluorononanoyl)amino]propyl}(dimethyl)ammonio]acetate belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 606.28 g/mol, [{3-[(Perfluorononanoyl)amino]propyl}(dimethyl)ammonio]acetate is a heavy molecule. Its chemical formula is C16H15F17N2O3. This compound is found in or released from 13 recorded sources across several sectors. In the electrical and electronic equipment sector, it is associated with cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other source. Within textiles, leather and furnishings, it is found in carpets, rugs, and synthetic textiles. It is also present in food packaging from the food, food processing and cookware sector, as well as in medical devices from the healthcare, pharmaceuticals and veterinary products sector. Additionally, it is utilized as lubricants in both the energy, oil and gas sector and the industrial manufacturing and chemical processing sector, alongside one other sector. Recorded routes of exposure for this compound include inhalation, oral, and touch.
Contaminant Type
  • PFAS
Chemical Structure
SynonymsNot Available
Chemical FormulaC16H15F17N2O3
Average Molecular Mass606.280 g/mol
Monoisotopic Mass606.081 g/mol
CAS Registry Number77958-18-0
IUPAC NameNot Available
Traditional NameNot Available
SMILESC[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC([O-])=O
InChI IdentifierInChI=1S/C16H15F17N2O3/c1-35(2,6-7(36)37)5-3-4-34-8(38)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h3-6H2,1-2H3,(H-,34,36,37,38)
InChI KeyBVWINCKFYGZCTM-UHFFFAOYSA-N
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
640.0 Log mg/kg [360:1100]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
Histone deacetylase-like amidohydrolase structureClick to view 3D structureHistone deacetylase-like amidohydrolaseQ70I53Alcaligenes sp. (strain DSM 11172)Predicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.25 Low confidence
Statistical Significance
0.0048
Supporting Reference Compounds
11
E-value
37.679
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)
Prediction Confidence Score
0.209
Applicability Domain
0.25 Low confidence
Statistical Significance
0.6616
Supporting Reference Compounds
553
E-value
5150.58
Click to view 3D structureCarnitine O-palmitoyltransferase 2, mitochondrialP23786HumansPredicted (SEA)
Prediction Confidence Score
0.201
Applicability Domain
0.259 Low confidence
Statistical Significance
0.0716
Supporting Reference Compounds
14
E-value
557.478
Histone deacetylase 7 structureClick to view 3D structureHistone deacetylase 7Q8WUI4HumansPredicted (SEA)
Prediction Confidence Score
0.198
Applicability Domain
0.25 Low confidence
Statistical Significance
0.456
Supporting Reference Compounds
148
E-value
3550.08
Histone deacetylase 8 structureClick to view 3D structureHistone deacetylase 8Q9BY41HumansPredicted (SEA)
Prediction Confidence Score
0.19
Applicability Domain
0.246 Low confidence
Statistical Significance
0.7416
Supporting Reference Compounds
317
E-value
5772.99
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.188
Applicability Domain
0.188 Low confidence
Statistical Significance
0.0021
Supporting Reference Compounds
1
E-value
16.6597
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)
Prediction Confidence Score
0.186
Applicability Domain
0.246 Low confidence
Statistical Significance
0.8558
Supporting Reference Compounds
497
E-value
6662.02
Click to view 3D structureMitochondrial carnitine/acylcarnitine carrier proteinO43772HumansPredicted (SEA)
Prediction Confidence Score
0.183
Applicability Domain
0.183 Low confidence
Statistical Significance
0.0048
Supporting Reference Compounds
1
E-value
37.1341
Click to view 3D structureATP-dependent Clp protease proteolytic subunitQ5F914Neisseria gonorrhoeaePredicted (SEA)
Prediction Confidence Score
0.183
Applicability Domain
0.183 Low confidence
Statistical Significance
0.0285
Supporting Reference Compounds
1
E-value
221.792
Acetylpolyamine amidohydrolase structureClick to view 3D structureAcetylpolyamine amidohydrolaseQ48935Mycoplana ramosaPredicted (SEA)
Prediction Confidence Score
0.182
Applicability Domain
0.182 Low confidence
Statistical Significance
0.0024
Supporting Reference Compounds
1
E-value
18.5281
Click to view 3D structureAcid ceramidaseQ6P7S1Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.181
Applicability Domain
0.19 Low confidence
Statistical Significance
0.0471
Supporting Reference Compounds
10
E-value
367.059
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.178
Applicability Domain
0.184 Low confidence
Statistical Significance
0.2255
Supporting Reference Compounds
55
E-value
1755.19
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)
Prediction Confidence Score
0.177
Applicability Domain
0.184 Low confidence
Statistical Significance
0.1821
Supporting Reference Compounds
40
E-value
1418.02
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.177
Applicability Domain
0.19 Low confidence
Statistical Significance
0.5965
Supporting Reference Compounds
102
E-value
4643.78
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.177
Applicability Domain
0.184 Low confidence
Statistical Significance
0.706
Supporting Reference Compounds
106
E-value
5496.47
Inward rectifier potassium channel 2 structureClick to view 3D structureInward rectifier potassium channel 2P35561Mus musculusPredicted (SEA)
Prediction Confidence Score
0.175
Applicability Domain
0.175 Low confidence
Statistical Significance
0.1354
Supporting Reference Compounds
1
E-value
1054.47
Cyclic nucleotide-gated channel alpha-1 structureClick to view 3D structureCyclic nucleotide-gated channel alpha-1Q00194Bos taurusPredicted (SEA)
Prediction Confidence Score
0.175
Applicability Domain
0.212 Low confidence
Statistical Significance
0.0401
Supporting Reference Compounds
2
E-value
311.864
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)
Prediction Confidence Score
0.175
Applicability Domain
0.311
Statistical Significance
0.6059
Supporting Reference Compounds
172
E-value
4716.65
Juvenile hormone esterase structureClick to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)
Prediction Confidence Score
0.175
Applicability Domain
0.184 Low confidence
Statistical Significance
0.0071
Supporting Reference Compounds
2
E-value
55.4286
Liver carboxylesterase structureClick to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.175
Applicability Domain
0.184 Low confidence
Statistical Significance
0.0785
Supporting Reference Compounds
20
E-value
611.039
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.175
Applicability Domain
0.311
Statistical Significance
0.7136
Supporting Reference Compounds
242
E-value
5555.55
Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2 structureClick to view 3D structureInositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2O43314HumansPredicted (SEA)
Prediction Confidence Score
0.175
Applicability Domain
0.175 Low confidence
Statistical Significance
0.0014
Supporting Reference Compounds
1
E-value
10.6653
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)
Prediction Confidence Score
0.174
Applicability Domain
0.311
Statistical Significance
0.6627
Supporting Reference Compounds
193
E-value
5159.15
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)
Prediction Confidence Score
0.173
Applicability Domain
0.311
Statistical Significance
0.5966
Supporting Reference Compounds
151
E-value
4644.56
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)
Prediction Confidence Score
0.173
Applicability Domain
0.311
Statistical Significance
0.625
Supporting Reference Compounds
165
E-value
4865.27
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available