Monoperfluorooctyl itaconate (CED0002992)

Record Information
Version1.0
Creation Date2026-04-03 05:28:32 UTC
Update Date2026-08-28 03:37:53 UTC
Accession NumberCHEM062032
Identification
Common NameMonoperfluorooctyl itaconate
ClassSmall Molecule
Description
Monoperfluorooctyl itaconate is a chemical compound with the formula C13H5F17O4. Monoperfluorooctyl itaconate belongs to the fatty acids and conjugates, a subclass of fatty acyls within the organic compounds. With an average molecular weight of 548.15 g/mol, Monoperfluorooctyl itaconate is a heavy molecule. This compound is associated with 13 recorded sources across various sectors. Within electrical and electronic equipment, it is found in cell phones, capacitors, batteries, printed circuit boards, wires and cables, and one additional source. It is present in textiles, leather and furnishings, specifically in synthetic textiles as well as carpets and rugs. In the energy, oil and gas sector, as well as in industrial manufacturing and chemical processing, it is used in lubricants. Other sources include food packaging within the food, food processing and cookware sector, and medical devices within the healthcare, pharmaceuticals and veterinary products sector. One additional sector is also recorded. Exposure to Monoperfluorooctyl itaconate can occur through inhalation, oral intake, or touch.
Contaminant Type
  • PFAS
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Monoperfluorooctyl itaconic acidGenerator
Chemical FormulaC13H5F17O4
Average Molecular Mass548.152 g/mol
Monoisotopic Mass547.992 g/mol
CAS Registry Number230295-05-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESOC(=O)C(=C)CC(=O)OC(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/C13H5F17O4/c1-3(5(32)33)2-4(31)34-13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h1-2H2,(H,32,33)
InChI KeyOHNVFWYDJQNNQO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as halogenated fatty acids. These are fatty acids with a chain that carries a halogen atom (Cl,F,I,Br).
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentHalogenated fatty acids
Alternative Parents
Substituents
  • Branched fatty acid
  • Fatty acid ester
  • Halogenated fatty acid
  • Unsaturated fatty acid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Carboxylic acid
  • Alkyl fluoride
  • Organohalogen compound
  • Organofluoride
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Alkyl halide
  • 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 PropertiesNot Available
Spectra
SpectraNot Available
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
563.0Log mg/kg[320:1000]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
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureAminodeoxyfutalosine synthaseQ5SK48Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)Predicted (SEA)109.067
Click to view 3D structureInward rectifier potassium channel 2P35561Mus musculusPredicted (SEA)458.065
Histone deacetylase-like amidohydrolase structureClick to view 3D structureHistone deacetylase-like amidohydrolaseQ70I53Alcaligenes sp. (strain DSM 11172)Predicted (SEA)489.516
Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2 structureClick to view 3D structureInositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2O43314HumansPredicted (SEA)7.94062
Click to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)701.655
Click to view 3D structureUtrophinE9Q6R7Mus musculusPredicted (SEA)1894.62
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)2288.53
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)6789.31
Sphingosine 1-phosphate receptor 4 structureClick to view 3D structureSphingosine 1-phosphate receptor 4O95977HumansPredicted (SEA)6148.84
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)7573.64
Click to view 3D structureAcetylpolyamine amidohydrolaseQ48935Mycoplana ramosaPredicted (SEA)38.224
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)77.0707
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)2983.18
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)7012.97
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)7016.47
Click to view 3D structureAcylcarnitine hydrolaseQ91WG0Mus musculusPredicted (SEA)81.1189
Histone deacetylase 7 structureClick to view 3D structureHistone deacetylase 7Q8WUI4HumansPredicted (SEA)6863.73
Click to view 3D structurePhosphoglycerate kinaseP00560Saccharomyces cerevisiae S288cPredicted (SEA)7.94062
Egl nine homolog 1 structureClick to view 3D structureEgl nine homolog 1Q9GZT9HumansPredicted (SEA)5001.03
Click to view 3D structureProcathepsin LP25975Bos taurusPredicted (SEA)1957.05
Histone deacetylase 8 structureClick to view 3D structureHistone deacetylase 8Q9BY41HumansPredicted (SEA)7512.68
Procathepsin L structureClick to view 3D structureProcathepsin LP07711HumansPredicted (SEA)7111.45
Cathepsin S structureClick to view 3D structureCathepsin SP25774HumansPredicted (SEA)7033.13
Sphingosine 1-phosphate receptor 5 structureClick to view 3D structureSphingosine 1-phosphate receptor 5Q9H228HumansPredicted (SEA)5997.97
Click to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)96.6887
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 ID2776314
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References