3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-Tritriacontafluorooctadecan-1-ol (CED0185829)

Record Information
Version1.0
Creation Date2016-05-19 04:13:10 UTC
Update Date2026-08-20 01:44:18 UTC
SynCED IDCED0185829
Secondary Accession Numbers
  • CHEM013473
Identification
Common Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-Tritriacontafluorooctadecan-1-ol
ClassSmall Molecule
Description
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-Tritriacontafluorooctadecan-1-ol belongs to the alkyl fluorides, a subclass of alkyl halides within the organic compounds. With an average molecular weight of 864.18 g/mol, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-Tritriacontafluorooctadecan-1-ol is a heavy molecule. This compound is characterized by the chemical formula C18H5F33O. The compound is found in or released from 14 recorded sources across multiple sectors. In the realm of electrical and electronic equipment, it is associated with batteries, capacitors, printed circuit boards, wires and cables, and cell phones, among others. Within the food, food processing and cookware sector, it is linked to food contact materials and food packaging. It is also present in textiles, leather and furnishings, specifically in carpets, rugs, and synthetic textiles. Additional sources include lubricants used in industrial manufacturing, chemical processing, and the energy, oil and gas sectors, as well as medical devices within the healthcare, pharmaceuticals and veterinary products sector. Recorded exposure routes for this substance include oral, touch, and inhalation.
Contaminant Type
  • PFAS
Chemical Structure
SynonymsNot Available
Chemical FormulaC18H5F33O
Average Molecular Mass864.184 g/mol
Monoisotopic Mass863.981 g/mol
CAS Registry Number65104-67-8
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadecan-1-ol
Traditional Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadecan-1-ol
SMILESOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)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/C18H5F33O/c19-3(20,1-2-52)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)17(47,48)18(49,50)51/h52H,1-2H2
InChI KeyUYSGWTCETIRUHO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fluorotelomer alcohols. These are fluorocarbon-based oligomers linked to an alcohol chain.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassAlkyl fluorides
Direct ParentFluorotelomer alcohols
Alternative Parents
Substituents
  • Fluorotelomer alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organofluoride
  • Alcohol
  • 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 Solubility0.044 g/LALOGPS
logP5.61ALOGPS
logP11.22ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)15.76ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity88.18 m³·mol⁻¹ChemAxon
Polarizability40.12 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-02ta-0311101090-41392d413ab8eb93a812Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kb-0000000090-e3335fb94f735fb8e091Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-1922111000-f7f2436afbae9520e66aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0598887300-64313207fb9515f39432Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ox-0000000090-c5d67cbc7b5867662e96Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kf-2332112390-bba7401694a708eb5eeaNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
627.0 Log mg/kg [350:1100]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
CEDs000494Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.Food, food processing & cookwareNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.147
Applicability Domain
0.154 Low confidence
Statistical Significance
0.5763
Supporting Reference Compounds
55
E-value
4486.45
Phosphoglycerate kinase structureClick to view 3D structurePhosphoglycerate kinaseP00560Saccharomyces cerevisiae S288cPredicted (SEA)
Prediction Confidence Score
0.143
Applicability Domain
0.143 Low confidence
Statistical Significance
0.0026
Supporting Reference Compounds
1
E-value
20.0072
Liver carboxylesterase structureClick to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.142
Applicability Domain
0.154 Low confidence
Statistical Significance
0.3444
Supporting Reference Compounds
20
E-value
2681.44
Click to view 3D structureLiver carboxylesterase B-1Q63010Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.141
Applicability Domain
0.154 Low confidence
Statistical Significance
0.0164
Supporting Reference Compounds
6
E-value
127.906
Juvenile hormone esterase structureClick to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)
Prediction Confidence Score
0.138
Applicability Domain
0.147 Low confidence
Statistical Significance
0.0202
Supporting Reference Compounds
2
E-value
157.1
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)
Prediction Confidence Score
0.136
Applicability Domain
0.147 Low confidence
Statistical Significance
0.7375
Supporting Reference Compounds
40
E-value
5741.61
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)
Prediction Confidence Score
0.136
Applicability Domain
0.185 Low confidence
Statistical Significance
0.9869
Supporting Reference Compounds
201
E-value
7683.17
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.136
Applicability Domain
0.147 Low confidence
Statistical Significance
0.9706
Supporting Reference Compounds
106
E-value
7555.97
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)
Prediction Confidence Score
0.135
Applicability Domain
0.185 Low confidence
Statistical Significance
0.9878
Supporting Reference Compounds
174
E-value
7690.34
Histone deacetylase-like amidohydrolase structureClick to view 3D structureHistone deacetylase-like amidohydrolaseQ70I53Alcaligenes sp. (strain DSM 11172)Predicted (SEA)
Prediction Confidence Score
0.134
Applicability Domain
0.146 Low confidence
Statistical Significance
0.3953
Supporting Reference Compounds
11
E-value
3077.22
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)
Prediction Confidence Score
0.134
Applicability Domain
0.147 Low confidence
Statistical Significance
0.0247
Supporting Reference Compounds
4
E-value
192.599
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.132
Applicability Domain
0.173 Low confidence
Statistical Significance
0.9954
Supporting Reference Compounds
472
E-value
7748.96
Acylcarnitine hydrolase structureClick to view 3D structureAcylcarnitine hydrolaseQ91WG0Mus musculusPredicted (SEA)
Prediction Confidence Score
0.13
Applicability Domain
0.132 Low confidence
Statistical Significance
0.0286
Supporting Reference Compounds
2
E-value
222.571
Nuclear receptor ROR-gamma structureClick to view 3D structureNuclear receptor ROR-gammaP51449HumansPredicted (SEA)
Prediction Confidence Score
0.129
Applicability Domain
0.161 Low confidence
Statistical Significance
0.9749
Supporting Reference Compounds
102
E-value
7589.68
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)
Prediction Confidence Score
0.126
Applicability Domain
0.143 Low confidence
Statistical Significance
0.9987
Supporting Reference Compounds
553
E-value
7774.57
Click to view 3D structureEsteraseA3QR02Chilo suppressalisPredicted (SEA)
Prediction Confidence Score
0.125
Applicability Domain
0.125 Low confidence
Statistical Significance
0.023
Supporting Reference Compounds
1
E-value
178.82
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.124
Applicability Domain
0.173 Low confidence
Statistical Significance
0.9971
Supporting Reference Compounds
407
E-value
7762.42
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.124
Applicability Domain
0.147 Low confidence
Statistical Significance
0.9816
Supporting Reference Compounds
102
E-value
7641.84
Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2 structureClick to view 3D structureInositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2O43314HumansPredicted (SEA)
Prediction Confidence Score
0.122
Applicability Domain
0.122 Low confidence
Statistical Significance
0.0505
Supporting Reference Compounds
1
E-value
392.905
Acetylpolyamine amidohydrolase structureClick to view 3D structureAcetylpolyamine amidohydrolaseQ48935Mycoplana ramosaPredicted (SEA)
Prediction Confidence Score
0.122
Applicability Domain
0.122 Low confidence
Statistical Significance
0.0327
Supporting Reference Compounds
1
E-value
254.878
Troponin C, slow skeletal and cardiac muscles structureClick to view 3D structureTroponin C, slow skeletal and cardiac musclesP63316HumansPredicted (SEA)
Prediction Confidence Score
0.119
Applicability Domain
0.119 Low confidence
Statistical Significance
0.1276
Supporting Reference Compounds
2
E-value
993.434
Sphingosine 1-phosphate receptor 4 structureClick to view 3D structureSphingosine 1-phosphate receptor 4O95977HumansPredicted (SEA)
Prediction Confidence Score
0.119
Applicability Domain
0.125 Low confidence
Statistical Significance
0.9926
Supporting Reference Compounds
117
E-value
7727.62
Click to view 3D structureLactase/phlorizin hydrolaseQ02401Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.119
Applicability Domain
0.152 Low confidence
Statistical Significance
0.005
Supporting Reference Compounds
7
E-value
39.3139
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.118
Applicability Domain
0.125 Low confidence
Statistical Significance
0.9956
Supporting Reference Compounds
296
E-value
7750.75
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.118
Applicability Domain
0.143 Low confidence
Statistical Significance
0.9965
Supporting Reference Compounds
242
E-value
7757.99
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 ID103202
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available