(2S)-2-{Bis[4-(heptadecafluorooctyl)phenyl][(trimethylsilyl)oxy]methyl}pyrrolidine (CED0139261)

Record Information
Version1.0
Creation Date2026-04-06 06:51:47 UTC
Update Date2026-08-31 21:09:01 UTC
SynCED IDCED0139261
Secondary Accession Numbers
  • CHEM119428
Identification
Common Name(2S)-2-{Bis[4-(heptadecafluorooctyl)phenyl][(trimethylsilyl)oxy]methyl}pyrrolidine
ClassSmall Molecule
Description
(2S)-2-{Bis[4-(heptadecafluorooctyl)phenyl][(trimethylsilyl)oxy]methyl}pyrrolidine belongs to the sesquiterpenoids, a subclass of prenol lipids within the organic compounds. With an average molecular weight of 1,162 g/mol, (2S)-2-{Bis[4-(heptadecafluorooctyl)phenyl][(trimethylsilyl)oxy]methyl}pyrrolidine is a heavy molecule. It has the chemical formula C36H25F34NOSi. This compound is found in or released from 13 recorded sources across multiple 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 the textiles, leather and furnishings sector, it is found in carpets, rugs, and synthetic textiles. It is also present in food packaging from the food, food processing and cookware sector, and in medical devices from the healthcare, pharmaceuticals and veterinary products sector. Additionally, the compound is used as lubricants in both the energy, oil and gas sector and the industrial manufacturing and chemical processing sector, as well as one other sector. Recorded exposure routes for this substance include touch, oral, and inhalation.
Contaminant Type
  • PFAS
Chemical Structure
SynonymsNot Available
Chemical FormulaC36H25F34NOSi
Average Molecular Mass1161.633 g/mol
Monoisotopic Mass1161.116 g/mol
CAS Registry Number906077-31-4
IUPAC NameNot Available
Traditional NameNot Available
SMILESC[Si](C)(C)OC([C@@H]1CCCN1)(C1=CC=C(C=C1)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)C1=CC=C(C=C1)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/C36H25F34NOSi/c1-73(2,3)72-20(19-5-4-14-71-19,15-6-10-17(11-7-15)21(37,38)23(41,42)25(45,46)27(49,50)29(53,54)31(57,58)33(61,62)35(65,66)67)16-8-12-18(13-9-16)22(39,40)24(43,44)26(47,48)28(51,52)30(55,56)32(59,60)34(63,64)36(68,69)70/h6-13,19,71H,4-5,14H2,1-3H3/t19-/m0/s1
InChI KeyUPOGXAQYHYZJRF-IBGZPJMESA-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 ValuesNot 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
Substance-P receptor structureClick to view 3D structureSubstance-P receptorP25103HumansPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.281 Low confidence
Statistical Significance
0.0693
Supporting Reference Compounds
122
E-value
539.651
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.253 Low confidence
Statistical Significance
0.5112
Supporting Reference Compounds
955
E-value
3979.42
Proline iminopeptidase structureClick to view 3D structureProline iminopeptidaseO32449Serratia marcescensPredicted (SEA)
Prediction Confidence Score
0.226
Applicability Domain
0.226 Low confidence
Statistical Significance
3.40e-04
Supporting Reference Compounds
1
E-value
2.64687
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.222
Applicability Domain
0.253 Low confidence
Statistical Significance
0.4719
Supporting Reference Compounds
562
E-value
3674.02
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)
Prediction Confidence Score
0.221
Applicability Domain
0.253 Low confidence
Statistical Significance
0.564
Supporting Reference Compounds
953
E-value
4390.46
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.22
Applicability Domain
0.253 Low confidence
Statistical Significance
0.5851
Supporting Reference Compounds
823
E-value
4555.27
Click to view 3D structureSigma intracellular receptor 2Q5BJF2HumansPredicted (SEA)
Prediction Confidence Score
0.22
Applicability Domain
0.253 Low confidence
Statistical Significance
0.3907
Supporting Reference Compounds
308
E-value
3041.88
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.22
Applicability Domain
0.253 Low confidence
Statistical Significance
0.4974
Supporting Reference Compounds
506
E-value
3872.06
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.219
Applicability Domain
0.257 Low confidence
Statistical Significance
0.8565
Supporting Reference Compounds
1498
E-value
6668.02
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.253 Low confidence
Statistical Significance
0.5262
Supporting Reference Compounds
507
E-value
4096.5
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.253 Low confidence
Statistical Significance
0.6202
Supporting Reference Compounds
686
E-value
4827.98
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.257 Low confidence
Statistical Significance
0.8281
Supporting Reference Compounds
1130
E-value
6446.93
Click to view 3D structureP2Y purinoceptor 14Q15391HumansPredicted (SEA)
Prediction Confidence Score
0.212
Applicability Domain
0.221 Low confidence
Statistical Significance
0.0582
Supporting Reference Compounds
49
E-value
453.082
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.208
Applicability Domain
0.221 Low confidence
Statistical Significance
0.5917
Supporting Reference Compounds
451
E-value
4606.65
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.238 Low confidence
Statistical Significance
0.7517
Supporting Reference Compounds
861
E-value
5851.61
D(1B) dopamine receptor structureClick to view 3D structureD(1B) dopamine receptorP21918HumansPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.238 Low confidence
Statistical Significance
0.441
Supporting Reference Compounds
209
E-value
3433.23
Click to view 3D structureSigma non-opioid intracellular receptor 1Q9R0C9Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.221 Low confidence
Statistical Significance
0.3212
Supporting Reference Compounds
207
E-value
2500.75
D(1A) dopamine receptor structureClick to view 3D structureD(1A) dopamine receptorP21728HumansPredicted (SEA)
Prediction Confidence Score
0.202
Applicability Domain
0.238 Low confidence
Statistical Significance
0.6206
Supporting Reference Compounds
425
E-value
4831.63
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)
Prediction Confidence Score
0.198
Applicability Domain
0.238 Low confidence
Statistical Significance
0.8404
Supporting Reference Compounds
1103
E-value
6542.29
Click to view 3D structureP2Y purinoceptor 14Q9ESG6Mus musculusPredicted (SEA)
Prediction Confidence Score
0.198
Applicability Domain
0.221 Low confidence
Statistical Significance
0.0567
Supporting Reference Compounds
26
E-value
441.405
Alpha-2B adrenergic receptor structureClick to view 3D structureAlpha-2B adrenergic receptorP18089HumansPredicted (SEA)
Prediction Confidence Score
0.196
Applicability Domain
0.213 Low confidence
Statistical Significance
0.6505
Supporting Reference Compounds
340
E-value
5064.25
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.195
Applicability Domain
0.215 Low confidence
Statistical Significance
0.7882
Supporting Reference Compounds
593
E-value
6136.23
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)
Prediction Confidence Score
0.195
Applicability Domain
0.238 Low confidence
Statistical Significance
0.7425
Supporting Reference Compounds
536
E-value
5780.38
5-hydroxytryptamine receptor 1D structureClick to view 3D structure5-hydroxytryptamine receptor 1DP28221HumansPredicted (SEA)
Prediction Confidence Score
0.193
Applicability Domain
0.238 Low confidence
Statistical Significance
0.7223
Supporting Reference Compounds
365
E-value
5622.82
Neuronal acetylcholine receptor subunit alpha-7 structureClick to view 3D structureNeuronal acetylcholine receptor subunit alpha-7P36544HumansPredicted (SEA)
Prediction Confidence Score
0.193
Applicability Domain
0.214 Low confidence
Statistical Significance
0.3333
Supporting Reference Compounds
77
E-value
2594.4
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available