(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)(phenyl)iodanium trifluoromethanesulfonate (CED0141781)

Record Information
Version1.0
Creation Date2026-04-03 06:32:46 UTC
Update Date2026-05-20 22:24:00 UTC
SynCED IDCED0141781
Secondary Accession Numbers
  • CHEM062346
Identification
Common Name(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)(phenyl)iodanium trifluoromethanesulfonate
ClassSmall Molecule
Description
(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)(phenyl)iodanium trifluoromethanesulfonate belongs to the halobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 522.10 g/mol, (1,1,1,2,3,3,3-Heptafluoropropan-2-yl)(phenyl)iodanium trifluoromethanesulfonate is a heavy molecule. It possesses the chemical formula C9H5F7I1. This compound is found in or released from 13 recorded sources across multiple sectors. Within electrical and electronic equipment, it is associated with cell phones, capacitors, batteries, printed circuit boards, wires and cables, and one additional item. In the sector of textiles, leather and furnishings, it is found in carpets, rugs, and synthetic textiles. Its presence is also noted in food packaging for the food, food processing and cookware sector, as well as in medical devices for healthcare, pharmaceuticals and veterinary products. Additionally, it is utilized as a lubricant within the energy, oil and gas sector as well as in industrial manufacturing and chemical processing, alongside one other sector. Recorded exposure routes for this substance include inhalation, oral, and touch.
Contaminant Type
  • PFAS
Chemical Structure
SynonymsNot Available
Chemical FormulaC9H5F7I1
Average Molecular Mass522.100 g/mol
Monoisotopic Mass372.932 g/mol
CAS Registry Number82959-18-0
IUPAC NameNot Available
Traditional NameNot Available
SMILES[O-]S(=O)(=O)C(F)(F)F.FC(F)(F)C(F)([I+]C1=CC=CC=C1)C(F)(F)F
InChI IdentifierInChI=1S/C9H5F7I/c10-7(8(11,12)13,9(14,15)16)17-6-4-2-1-3-5-6/h1-5H/q+1
InChI KeyWOQZCEBAEAQHQE-UHFFFAOYSA-M
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
2255.0 Log mg/kg [1300:4000]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
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.333
Statistical Significance
0.0802
Supporting Reference Compounds
472
E-value
624.74
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.333
Statistical Significance
0.0661
Supporting Reference Compounds
407
E-value
514.428
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.333
Statistical Significance
0.0742
Supporting Reference Compounds
372
E-value
577.33
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00921Bos taurusPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.333
Statistical Significance
0.0078
Supporting Reference Compounds
22
E-value
60.7224
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.268 Low confidence
Statistical Significance
0.1101
Supporting Reference Compounds
332
E-value
857.353
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.333
Statistical Significance
0.0575
Supporting Reference Compounds
165
E-value
448.022
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.303
Statistical Significance
0.0834
Supporting Reference Compounds
242
E-value
649.185
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)
Prediction Confidence Score
0.246
Applicability Domain
0.303
Statistical Significance
0.0643
Supporting Reference Compounds
193
E-value
500.804
Oxysterols receptor LXR-alpha structureClick to view 3D structureOxysterols receptor LXR-alphaQ13133HumansPredicted (SEA)
Prediction Confidence Score
0.24
Applicability Domain
0.265 Low confidence
Statistical Significance
0.0263
Supporting Reference Compounds
76
E-value
205.133
Beta-carbonic anhydrase 1 structureClick to view 3D structureBeta-carbonic anhydrase 1P9WPJ7Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.239
Applicability Domain
0.268 Low confidence
Statistical Significance
0.0258
Supporting Reference Compounds
55
E-value
201.162
Carbonic anhydrase 13 structureClick to view 3D structureCarbonic anhydrase 13Q8N1Q1HumansPredicted (SEA)
Prediction Confidence Score
0.239
Applicability Domain
0.303
Statistical Significance
0.0426
Supporting Reference Compounds
92
E-value
331.871
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2Q3I4V7Cryptococcus neoformansPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.303
Statistical Significance
0.029
Supporting Reference Compounds
60
E-value
225.763
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.303
Statistical Significance
0.0646
Supporting Reference Compounds
151
E-value
502.672
Carbonic anhydrase structureClick to view 3D structureCarbonic anhydraseQ5AJ71Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.303
Statistical Significance
0.0348
Supporting Reference Compounds
68
E-value
271.149
Oxysterols receptor LXR-beta structureClick to view 3D structureOxysterols receptor LXR-betaP55055HumansPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.265 Low confidence
Statistical Significance
0.0232
Supporting Reference Compounds
65
E-value
180.454
Click to view 3D structureCarbonic anhydrase 4Q95323Bos taurusPredicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.256 Low confidence
Statistical Significance
0.037
Supporting Reference Compounds
64
E-value
287.731
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.261 Low confidence
Statistical Significance
0.2435
Supporting Reference Compounds
400
E-value
1895.94
Receptor-type tyrosine-protein phosphatase zeta structureClick to view 3D structureReceptor-type tyrosine-protein phosphatase zetaP23471HumansPredicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.25 Low confidence
Statistical Significance
4.10e-04
Supporting Reference Compounds
2
E-value
3.19182
Click to view 3D structurePROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)P96878Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.268 Low confidence
Statistical Significance
0.0292
Supporting Reference Compounds
38
E-value
227.242
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.25 Low confidence
Statistical Significance
0.1628
Supporting Reference Compounds
201
E-value
1267.31
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)
Prediction Confidence Score
0.23
Applicability Domain
0.244 Low confidence
Statistical Significance
0.088
Supporting Reference Compounds
157
E-value
685.385
Click to view 3D structureCarbonic anhydraseQ6FTL6Candida glabrata CBS 138Predicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.256 Low confidence
Statistical Significance
0.0296
Supporting Reference Compounds
46
E-value
230.278
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)
Prediction Confidence Score
0.228
Applicability Domain
0.239 Low confidence
Statistical Significance
0.1316
Supporting Reference Compounds
172
E-value
1024.81
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.227
Applicability Domain
0.25 Low confidence
Statistical Significance
0.2377
Supporting Reference Compounds
296
E-value
1850.32
Nuclear receptor ROR-gamma structureClick to view 3D structureNuclear receptor ROR-gammaP51449HumansPredicted (SEA)
Prediction Confidence Score
0.226
Applicability Domain
0.255 Low confidence
Statistical Significance
0.0815
Supporting Reference Compounds
102
E-value
634.549
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available