(2S)-2-Pyrrolidinyl-bis(4-(perfluorooctyl)phenyl)methanol (CED0079225)

Record Information
Version1.0
Creation Date2026-04-06 06:15:38 UTC
Update Date2026-08-31 19:02:56 UTC
SynCED IDCED0079225
Secondary Accession Numbers
  • CHEM118789
Identification
Common Name(2S)-2-Pyrrolidinyl-bis(4-(perfluorooctyl)phenyl)methanol
ClassSmall Molecule
Description
(2S)-2-Pyrrolidinyl-bis(4-(perfluorooctyl)phenyl)methanol belongs to the sesquiterpenoids, a subclass of prenol lipids within the organic compounds. With an average molecular weight of 1,089 g/mol, (2S)-2-Pyrrolidinyl-bis(4-(perfluorooctyl)phenyl)methanol is a heavy molecule. It is characterized by the chemical formula C33H17F34NO. The compound is associated with 13 recorded sources across multiple sectors. In the electrical and electronic equipment sector, it is found in capacitors, batteries, cell phones, printed circuit boards, wires and cables, and one additional source. Within textiles, leather and furnishings, it is present in carpets, rugs, and synthetic textiles. It is also found in food packaging within the food, food processing and cookware sector, as well as in medical devices from the healthcare, pharmaceuticals and veterinary products sector. Additionally, it is utilized as lubricants in both the energy, oil and gas sector and the industrial manufacturing and chemical processing sector, alongside one other sector. Recorded routes of exposure for this compound include touch, oral, and inhalation.
Contaminant Type
  • PFAS
Chemical Structure
SynonymsNot Available
Chemical FormulaC33H17F34NO
Average Molecular Mass1089.451 g/mol
Monoisotopic Mass1089.077 g/mol
CAS Registry Number862589-19-3
IUPAC NameNot Available
Traditional NameNot Available
SMILES[H][C@]1(CCCN1)C(O)(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/C33H17F34NO/c34-18(35,20(38,39)22(42,43)24(46,47)26(50,51)28(54,55)30(58,59)32(62,63)64)14-7-3-12(4-8-14)17(69,16-2-1-11-68-16)13-5-9-15(10-6-13)19(36,37)21(40,41)23(44,45)25(48,49)27(52,53)29(56,57)31(60,61)33(65,66)67/h3-10,16,68-69H,1-2,11H2/t16-/m0/s1
InChI KeyCPDFVKCJQDBKJK-INIZCTEOSA-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
0.241
Applicability Domain
0.288 Low confidence
Statistical Significance
0.1072
Supporting Reference Compounds
122
E-value
834.466
Proline iminopeptidase structureClick to view 3D structureProline iminopeptidaseO32449Serratia marcescensPredicted (SEA)
Prediction Confidence Score
0.228
Applicability Domain
0.228 Low confidence
Statistical Significance
3.20e-04
Supporting Reference Compounds
1
E-value
2.49118
Click to view 3D structureP2Y purinoceptor 14Q15391HumansPredicted (SEA)
Prediction Confidence Score
0.227
Applicability Domain
0.239 Low confidence
Statistical Significance
0.0312
Supporting Reference Compounds
49
E-value
242.578
Click to view 3D structureSigma intracellular receptor 2Q5BJF2HumansPredicted (SEA)
Prediction Confidence Score
0.224
Applicability Domain
0.239 Low confidence
Statistical Significance
0.3366
Supporting Reference Compounds
308
E-value
2620.17
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.222
Applicability Domain
0.227 Low confidence
Statistical Significance
0.8323
Supporting Reference Compounds
1498
E-value
6479.62
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.219
Applicability Domain
0.239 Low confidence
Statistical Significance
0.4998
Supporting Reference Compounds
562
E-value
3891.06
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.219
Applicability Domain
0.224 Low confidence
Statistical Significance
0.5092
Supporting Reference Compounds
506
E-value
3964.16
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.219
Applicability Domain
0.239 Low confidence
Statistical Significance
0.6318
Supporting Reference Compounds
955
E-value
4918.44
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)
Prediction Confidence Score
0.218
Applicability Domain
0.236 Low confidence
Statistical Significance
0.6038
Supporting Reference Compounds
953
E-value
4700.46
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)
Prediction Confidence Score
0.213
Applicability Domain
0.239 Low confidence
Statistical Significance
0.5686
Supporting Reference Compounds
507
E-value
4426.9
Click to view 3D structureP2Y purinoceptor 14Q9ESG6Mus musculusPredicted (SEA)
Prediction Confidence Score
0.211
Applicability Domain
0.239 Low confidence
Statistical Significance
0.0304
Supporting Reference Compounds
26
E-value
236.662
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.209
Applicability Domain
0.217 Low confidence
Statistical Significance
0.5687
Supporting Reference Compounds
451
E-value
4427.52
Click to view 3D structureCycloartenol-C-24-methyltransferaseQ9LM02Arabidopsis thalianaPredicted (SEA)
Prediction Confidence Score
0.206
Applicability Domain
0.206 Low confidence
Statistical Significance
0.0017
Supporting Reference Compounds
1
E-value
13.4679
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.205
Applicability Domain
0.222 Low confidence
Statistical Significance
0.7558
Supporting Reference Compounds
823
E-value
5883.77
Nuclear receptor ROR-gamma structureClick to view 3D structureNuclear receptor ROR-gammaP51449HumansPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.233 Low confidence
Statistical Significance
0.2324
Supporting Reference Compounds
102
E-value
1809.53
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.217 Low confidence
Statistical Significance
0.752
Supporting Reference Compounds
861
E-value
5854.18
D(1A) dopamine receptor structureClick to view 3D structureD(1A) dopamine receptorP21728HumansPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.217 Low confidence
Statistical Significance
0.5951
Supporting Reference Compounds
425
E-value
4632.57
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.222 Low confidence
Statistical Significance
0.7714
Supporting Reference Compounds
686
E-value
6005.13
D(1B) dopamine receptor structureClick to view 3D structureD(1B) dopamine receptorP21918HumansPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.217 Low confidence
Statistical Significance
0.4422
Supporting Reference Compounds
209
E-value
3442.41
Beta-3 adrenergic receptor structureClick to view 3D structureBeta-3 adrenergic receptorP13945HumansPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.239 Low confidence
Statistical Significance
0.3482
Supporting Reference Compounds
145
E-value
2710.4
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.202
Applicability Domain
0.239 Low confidence
Statistical Significance
0.915
Supporting Reference Compounds
1130
E-value
7122.97
Click to view 3D structureSigma non-opioid intracellular receptor 1Q9R0C9Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.197
Applicability Domain
0.236 Low confidence
Statistical Significance
0.3792
Supporting Reference Compounds
207
E-value
2952.43
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)
Prediction Confidence Score
0.197
Applicability Domain
0.236 Low confidence
Statistical Significance
0.8518
Supporting Reference Compounds
1103
E-value
6631.59
Envelope phospholipase OPG057 structureClick to view 3D structureEnvelope phospholipase OPG057P04021Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))Predicted (SEA)
Prediction Confidence Score
0.196
Applicability Domain
0.196 Low confidence
Statistical Significance
0.0283
Supporting Reference Compounds
1
E-value
220.391
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.196
Applicability Domain
0.217 Low confidence
Statistical Significance
0.785
Supporting Reference Compounds
593
E-value
6111.55
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available