Perfluoromethoxyperfluoropropionic acid (CED0000145)

Record Information
Version1.0
Creation Date2016-06-03 11:37:15 UTC
Update Date2026-08-22 19:26:26 UTC
Accession NumberCHEM044045
Identification
Common NamePerfluoromethoxyperfluoropropionic acid
ClassSmall Molecule
Description
Perfluoromethoxyperfluoropropionic acid is an organic compound with the chemical formula C4HF7O3 and an average molecular weight of 230.04 g/mol. Perfluoromethoxyperfluoropropionic acid belongs to the alpha-halocarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This substance has been identified in or released from 14 recorded sources across multiple sectors. Within electrical and electronic equipment, it is associated with batteries, capacitors, cell phones, printed circuit boards, wires and cables, and one additional source. In the realms of energy, oil and gas, as well as industrial manufacturing and chemical processing, it is found in lubricants. Its presence is also noted in healthcare, pharmaceuticals and veterinary products via medical devices, and in textiles, leather and furnishings through carpets, rugs, and synthetic textiles. Additionally, it is linked to food, food processing and cookware, specifically food contact materials and food packaging, and one other sector. Recorded exposure routes for this compound include inhalation, oral exposure, and touch.
Contaminant Type
  • PFAS
Chemical Structure
Synonyms
ValueSource
2,2,3,3-Tetrafluoro-3-(trifluoromethoxy)propanoateGenerator
Chemical FormulaC4HF7O3
Average Molecular Mass230.038 g/mol
Monoisotopic Mass229.981 g/mol
CAS Registry Number377-73-1
IUPAC Name2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanoic acid
Traditional Name2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanoic acid
SMILESOC(=O)C(F)(F)C(F)(F)OC(F)(F)F
InChI IdentifierInChI=1S/C4HF7O3/c5-2(6,1(12)13)3(7,8)14-4(9,10)11/h(H,12,13)
InChI KeyAGIMOOYNBDLMJV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAlpha-halocarboxylic acids and derivatives
Direct ParentAlpha-halocarboxylic acids
Alternative Parents
Substituents
  • Alpha-halocarboxylic acid
  • Trihalomethane
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Halomethane
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organofluoride
  • Organohalogen compound
  • Carbonyl group
  • Alkyl halide
  • Alkyl fluoride
  • 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 Solubility0.07 g/LALOGPS
logP2.81ALOGPS
logP3.04ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)1ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity21.09 m³·mol⁻¹ChemAxon
Polarizability10.76 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01q9-0890000000-e8583a2a84cc1464b233Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0490000000-126cd8a4c7e12637a9f4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ue9-1900000000-fb0b4b3384e860aadb6bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-2290000000-53565177a5e0d27cd4fcNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-2190000000-6055067639d94151fcd5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-2910000000-86a3930a14487d5ce97eNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
1356.0Log mg/kg[760:2400]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
7PesticidesAgriculture & land managementNot Available
120Wires and cablesElectrical & Electronic EquipmentNot Available
121Printed circuit boardsElectrical & Electronic EquipmentNot Available
125BatteriesElectrical & Electronic EquipmentNot Available
130SemiconductorsElectrical & Electronic EquipmentNot Available
138LubricantsEnergy, oil & gasNot Available
147Food packagingFood, food processing & cookwareNot Available
174LubricantsIndustrial manufacturing & chemical processingNot Available
234Medical devicesHealthcare, pharmaceuticals & veterinary productsNot Available
451Carpets and RugsTextiles, leather & furnishingsNot Available
454Synthetic textilesTextiles, leather & furnishingsNot Available
490Personal care & cosmeticsNot Available
492Cell phonesElectrical & Electronic EquipmentNot Available
493CapacitorsElectrical & Electronic EquipmentNot Available
494Food contact materialsFood, food processing & cookwareNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureInward rectifier potassium channel 2P35561Mus musculusPredicted (SEA)220.313
Histone deacetylase-like amidohydrolase structureClick to view 3D structureHistone deacetylase-like amidohydrolaseQ70I53Alcaligenes sp. (strain DSM 11172)Predicted (SEA)422.41
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)1294.87
Click to view 3D structurePhosphoglycerate kinaseP00560Saccharomyces cerevisiae S288cPredicted (SEA)4.04816
Click to view 3D structureAcylcarnitine hydrolaseQ91WG0Mus musculusPredicted (SEA)53.716
Click to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)623.65
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)5413.48
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)2062.54
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)60.2553
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)5967.61
Click to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)63.6028
Click to view 3D structurePeroxisome proliferator-activated receptor alphaP23204Mus musculusPredicted (SEA)4484.35
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)6947.11
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)6952.01
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)5074.76
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)7623.46
Click to view 3D structureSerine protease inhibitor A3NQ91WP6Mus musculusPredicted (SEA)1066.22
Free fatty acid receptor 4 structureClick to view 3D structureFree fatty acid receptor 4Q5NUL3HumansPredicted (SEA)6543.23
Bifunctional epoxide hydrolase 2 structureClick to view 3D structureBifunctional epoxide hydrolase 2P34913HumansPredicted (SEA)6452.53
Click to view 3D structureFatty-acid amide hydrolase 1O08914Mus musculusPredicted (SEA)4715.02
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)6777.71
Click to view 3D structurePlasminogen activator inhibitor 1P20961Rattus norvegicusPredicted (SEA)1396.54
Click to view 3D structureFree fatty acid receptor 4Q7TMA4Mus musculusPredicted (SEA)2872.09
Sphingosine 1-phosphate receptor 5 structureClick to view 3D structureSphingosine 1-phosphate receptor 5Q9H228HumansPredicted (SEA)5950.41
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)6440.23
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
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 IDNot Available
ChEBI IDNot Available
PubChem Compound ID120228
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References