Tridecanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluoro- (CED0096417)

Record Information
Version1.0
Creation Date2016-05-19 04:36:29 UTC
Update Date2026-08-19 03:49:17 UTC
SynCED IDCED0096417
Secondary Accession Numbers
  • CHEM014820
Identification
Common NameTridecanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluoro-
ClassSmall Molecule
Description
Tridecanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluoro- belongs to the fatty acids and conjugates, a subclass of fatty acyls within the organic compounds. With an average molecular weight of 664.11 g/mol, Tridecanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluoro- is a heavy molecule. Its chemical formula is C13HF25O2. This compound has been identified in or released from 14 recorded sources across multiple sectors. In electrical and electronic equipment, it is found in capacitors, cell phones, printed circuit boards, batteries, wires and cables, and one additional source. Within the energy, oil and gas and industrial manufacturing and chemical processing sectors, it is used in lubricants. In the food, food processing and cookware sector, it appears in food contact materials and food packaging. It is also present in healthcare, pharmaceuticals and veterinary products via medical devices, as well as in textiles, leather and furnishings, specifically in carpets, rugs, and synthetic textiles. One additional sector is also recorded as a source. Recorded routes of exposure for this compound include touch, oral, and inhalation.
Contaminant Type
  • PFAS
Chemical Structure
Synonyms
ValueSource
PentacosafluorotridecanoateGenerator
PerfluorotridecanoateGenerator
Chemical FormulaC13HF25O2
Average Molecular Mass664.109 g/mol
Monoisotopic Mass663.958 g/mol
CAS Registry Number72629-94-8
IUPAC Namepentacosafluorotridecanoic acid
Traditional Namepentacosafluorotridecanoic acid
SMILESOC(=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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI IdentifierInChI=1S/C13HF25O2/c14-2(15,1(39)40)3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)38/h(H,39,40)
InChI KeyLVDGGZAZAYHXEY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Perfluoroalkyl carboxylic acid or derivatives
  • Halogenated fatty acid
  • Alpha-halocarboxylic acid
  • Alpha-halocarboxylic acid or derivatives
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organofluoride
  • Organohalogen compound
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alkyl fluoride
  • Alkyl halide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 Properties
PropertyValueSource
Water Solubility0.028 g/LALOGPS
logP5.8ALOGPS
logP8.62ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)-5.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity65 m³·mol⁻¹ChemAxon
Polarizability29.4 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0900000000-3619c2a36c807b88896aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0000009000-3897a417446f80fcea7cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0011009000-6fe4226cdd394034d586Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0920000000-00edd69646e70bfcde1cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0984000000-9b18d941d81a37a43fa7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014j-0100009000-f7819ca0b7244e0e2bd8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03xr-0000019000-5bb319a08ff9d10ee913Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-1943110000-8b8042995862ea7d2eabNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03xr-0000009000-97987239a591f03b914fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0000009000-80a07910f34c951bc935Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0000069000-9a1ef0bb8447b21938daNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
233.0 Log mg/kg [130:410]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
hypertensionAssociated With?Not AvailableA disorder characterized by a pathological increase in blood pressure; a repeatedly elevation in the blood pressure exceeding 140 over 90 mm Hg. (NCI CTCAE)PMC12810535 , PMC12810535
hypertensionAssociated With?increaseA disorder characterized by a pathological increase in blood pressure; a repeatedly elevation in the blood pressure exceeding 140 over 90 mm Hg. (NCI CTCAE)PMC12810535
hyperuricemiaAssociated With?Not AvailableA disorder characterized by laboratory test results that indicate an elevation in the concentration of uric acid. (NCI CTCAE)PMC12810535
EndometriosisAssociated With?Not AvailableEndometriosis is a condition that affects women in which cells similar to those in the endometrium, the layer of tissue that normally covers the inside of the uterus, grow outside the uterus (mainly in the ovaries and fallopian tubes). The main symptoms are pelvic pain and infertility, although 20-25% of women are asymptomatic. Pain during sexual intercourse is also common. Other symptoms include diarrhea or constipation, chronic fatigue, nausea and vomiting, headaches, low-grade fevers, heavy and/or irregular periods, and hypoglycemia. Endometriosis is a common condition. About 6–10% of women are affected. Endometriosis is most common in those in their thirties and forties; however, it can begin in girls as early as eight years old.PMC13120307 , PMC13120307
hyperactivityAssociated With?Not AvailableA condition characterized by increased movement, impulsive actions, and a shorter attention span, and being easily distracted.PMC8844880
HypercholesterolemiaAssociated With?Not AvailableNot AvailablePMC12810535
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
CEDs000013Soil?Soil serves as a critical medium for plant growth and sustains various ecological functions; however, it can become a reservoir for synthetic chemical contamination.Agriculture & land managementPMC11231300 , PMC12471464
CEDs000020Outdoor dust?Outdoor dust can serve as a significant vector for synthetic chemical contamination in the environment.Air, dust & atmospheric transportPMC12471464
CEDs000050Groundwater?Groundwater serves as a vital resource for drinking water and agricultural irrigation but is increasingly susceptible to contamination from synthetic chemicals.Aquatic systems & sedimentsPMC13139244
CEDs000051Surface water?Surface water can serve as a significant vector for the introduction of synthetic chemical contaminants into aquatic ecosystems.Aquatic systems & sedimentsPMC12748831
CEDs000070Stormwater runoff?Stormwater runoff refers to the flow of rainwater or melted snow that does not soak into the ground and instead collects pollutants as it travels over impervious surfaces such as roads and parking lots.Automotive & urban infrastructurePubChem
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
CEDs000479Effluent?Effluent refers to liquid waste or sewage that is discharged into the environment, typically resulting from industrial processes, municipal wastewater treatment, or agricultural runoff.Wastewater, sanitation & biosolidsPMC12748831
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
CEDs000494Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.Food, food processing & cookwareNot Available
CEDs000511Conductors 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 EquipmentPubChem
CEDs000524Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.Electrical & Electronic EquipmentPubChem
CEDs000634Buckles?Buckles, commonly used as fasteners in clothing, accessories, and furniture, can be a source of synthetic chemical contamination due to the materials and coatings employed in their production.Textiles, leather & furnishingsPubChem
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionPubChem
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000743Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.Wastewater, sanitation & biosolidsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs00763Fish FeedAgriculture & land managementPMC10116195
CEDs01148MilkFood, food processing & cookwarePMC12248129 , PMC10224256
CEDs01153Breast MilkFood, food processing & cookwarePMC7395962 , PMC11599988
CEDs01170EggsFood, food processing & cookwarePMC9321541 , PMC13070063
CEDs01278Aquatic FoodFood, food processing & cookwarePMC8930408
CEDs01379Whole MilkFood, food processing & cookwarePMC11033125
CEDs01386Pet FoodFood, food processing & cookwarePMC13292772
CEDs02255WaterAquatic systems & sedimentsPMC8963211
CEDs02264SedimentAquatic systems & sedimentsPMC12797218 , PMC12797218
CEDs02265River WaterAquatic systems & sedimentsPMC10130131 , PMC10130131
CEDs02270RiverAquatic systems & sedimentsPMC11996964
CEDs02417Freshwater FishAquatic systems & sedimentsPMC13307121
CEDs02590DustAir, dust & atmospheric transportPMC12471464
CEDs02619Settled DustAir, dust & atmospheric transportPMC11784640
CEDs02845CosmeticsPersonal care & cosmeticsPMC11631652
CEDs02847Personal Care ProductsPersonal care & cosmeticsPMC11631652
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
0.252
Applicability Domain
0.314
Statistical Significance
0.002
Supporting Reference Compounds
11
E-value
15.9591
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)
Prediction Confidence Score
0.215
Applicability Domain
0.238 Low confidence
Statistical Significance
0.6057
Supporting Reference Compounds
553
E-value
4715.25
Inward rectifier potassium channel 2 structureClick to view 3D structureInward rectifier potassium channel 2P35561Mus musculusPredicted (SEA)
Prediction Confidence Score
0.205
Applicability Domain
0.205 Low confidence
Statistical Significance
0.0585
Supporting Reference Compounds
1
E-value
455.418
Histone deacetylase 7 structureClick to view 3D structureHistone deacetylase 7Q8WUI4HumansPredicted (SEA)
Prediction Confidence Score
0.195
Applicability Domain
0.244 Low confidence
Statistical Significance
0.4849
Supporting Reference Compounds
148
E-value
3775.14
Histone deacetylase 8 structureClick to view 3D structureHistone deacetylase 8Q9BY41HumansPredicted (SEA)
Prediction Confidence Score
0.19
Applicability Domain
0.244 Low confidence
Statistical Significance
0.7442
Supporting Reference Compounds
317
E-value
5793.62
Phosphoglycerate kinase structureClick to view 3D structurePhosphoglycerate kinaseP00560Saccharomyces cerevisiae S288cPredicted (SEA)
Prediction Confidence Score
0.182
Applicability Domain
0.182 Low confidence
Statistical Significance
4.20e-04
Supporting Reference Compounds
1
E-value
3.26967
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)
Prediction Confidence Score
0.179
Applicability Domain
0.244 Low confidence
Statistical Significance
0.8996
Supporting Reference Compounds
497
E-value
7003.63
Juvenile hormone esterase structureClick to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)
Prediction Confidence Score
0.175
Applicability Domain
0.188 Low confidence
Statistical Significance
0.0072
Supporting Reference Compounds
2
E-value
55.8957
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.174
Applicability Domain
0.188 Low confidence
Statistical Significance
0.2581
Supporting Reference Compounds
55
E-value
2009.29
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)
Prediction Confidence Score
0.173
Applicability Domain
0.188 Low confidence
Statistical Significance
0.2188
Supporting Reference Compounds
40
E-value
1703.34
Liver carboxylesterase structureClick to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.173
Applicability Domain
0.188 Low confidence
Statistical Significance
0.0893
Supporting Reference Compounds
20
E-value
695.038
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.172
Applicability Domain
0.188 Low confidence
Statistical Significance
0.7529
Supporting Reference Compounds
106
E-value
5861.03
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)
Prediction Confidence Score
0.17
Applicability Domain
0.188 Low confidence
Statistical Significance
0.0082
Supporting Reference Compounds
4
E-value
64.0699
Acylcarnitine hydrolase structureClick to view 3D structureAcylcarnitine hydrolaseQ91WG0Mus musculusPredicted (SEA)
Prediction Confidence Score
0.164
Applicability Domain
0.167 Low confidence
Statistical Significance
0.0095
Supporting Reference Compounds
2
E-value
74.1125
Click to view 3D structureLiver carboxylesterase B-1Q63010Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.164
Applicability Domain
0.175 Low confidence
Statistical Significance
0.0071
Supporting Reference Compounds
6
E-value
55.2729
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.164
Applicability Domain
0.224 Low confidence
Statistical Significance
0.9179
Supporting Reference Compounds
472
E-value
7145.86
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.164
Applicability Domain
0.224 Low confidence
Statistical Significance
0.8903
Supporting Reference Compounds
407
E-value
6930.68
Click to view 3D structureUtrophinE9Q6R7Mus musculusPredicted (SEA)
Prediction Confidence Score
0.16
Applicability Domain
0.16 Low confidence
Statistical Significance
0.3046
Supporting Reference Compounds
1
E-value
2371.29
Click to view 3D structureFumarate hydratase, mitochondrialP10173Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.16
Applicability Domain
0.16 Low confidence
Statistical Significance
6.60e-04
Supporting Reference Compounds
1
E-value
5.13805
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.159
Applicability Domain
0.175 Low confidence
Statistical Significance
0.8473
Supporting Reference Compounds
127
E-value
6596.32
Click to view 3D structureEsteraseA3QR02Chilo suppressalisPredicted (SEA)
Prediction Confidence Score
0.158
Applicability Domain
0.158 Low confidence
Statistical Significance
0.0047
Supporting Reference Compounds
1
E-value
36.8227
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.157
Applicability Domain
0.222 Low confidence
Statistical Significance
0.9258
Supporting Reference Compounds
372
E-value
7207.44
Acetylpolyamine amidohydrolase structureClick to view 3D structureAcetylpolyamine amidohydrolaseQ48935Mycoplana ramosaPredicted (SEA)
Prediction Confidence Score
0.154
Applicability Domain
0.154 Low confidence
Statistical Significance
0.0071
Supporting Reference Compounds
1
E-value
55.6622
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.153
Applicability Domain
0.175 Low confidence
Statistical Significance
0.9395
Supporting Reference Compounds
192
E-value
7313.7
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.152
Applicability Domain
0.182 Low confidence
Statistical Significance
0.9131
Supporting Reference Compounds
242
E-value
7108.65
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0256336
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID2285907
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available