{4-[(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl)oxy]phenyl}methanol (CED0104780)

Record Information

Version

1.0

Creation Date

2026-04-06 06:20:08 UTC

Update Date

2026-08-19 14:20:41 UTC

SynCED ID

CED0104780

Secondary Accession Numbers

CHEM118843

Identification

Common Name

{4-[(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl)oxy]phenyl}methanol

Class

Small Molecule

Description

{4-[(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl)oxy]phenyl}methanol belongs to the phenol ethers, a class of benzenoids within the organic compounds. This compound has the chemical formula C16H13F13O2 and an average molecular weight of 484.26 g/mol. The substance is found in or released from 13 recorded sources across several sectors. In the electrical and electronic equipment sector, it is associated with capacitors, cell phones, batteries, printed circuit boards, wires and cables, and one additional source. Within the textiles, leather and furnishings sector, it is found in carpets, rugs, and synthetic textiles. Other recorded sources include medical devices from the healthcare, pharmaceuticals and veterinary products sector, food packaging from the food, food processing and cookware sector, and lubricants from both the energy, oil and gas sector and the industrial manufacturing and chemical processing sector, as well as one further sector. Recorded exposure routes for this compound include touch, oral, and inhalation.

Contaminant Type

PFAS

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₁₃F₁₃O₂

Average Molecular Mass

484.257 g/mol

Monoisotopic Mass

484.071 g/mol

CAS Registry Number

957206-65-4

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

OCC1=CC=C(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

InChI Identifier

InChI=1S/C16H13F13O2/c17-11(18,6-1-7-31-10-4-2-9(8-30)3-5-10)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-5,30H,1,6-8H2

InChI Key

PLXJZTAXKGDVFR-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1997.0 Log mg/kg [1100:3600]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000007	Pesticides?Pesticides are synthetic chemicals designed to prevent, destroy, or control pests that threaten crops and agricultural productivity.	Agriculture & land management	Not Available
CEDs000120	Wires and cables?Wires and cables are integral components in the transmission of electrical power and signals.	Electrical & Electronic Equipment	Not Available
CEDs000121	Printed 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 Equipment	Not Available
CEDs000125	Batteries?Batteries are devices that store and release electrical energy through electrochemical reactions.	Electrical & Electronic Equipment	Not Available
CEDs000130	Semiconductors?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 Equipment	Not Available
CEDs000138	Lubricants?Lubricants are synthetic or petroleum-derived substances used to reduce friction between surfaces in machinery and equipment, enhancing operational efficiency and longevity.	Energy, oil & gas	Not Available
CEDs000147	Food packaging?Food packaging often utilizes synthetic chemicals, such as plastics and coatings, to enhance durability, moisture resistance, and shelf life.	Food, food processing & cookware	Not Available
CEDs000174	Lubricants?Lubricants are synthetic or petroleum-based substances used to reduce friction and wear between moving parts in machinery and equipment.	Industrial manufacturing & chemical processing	Not Available
CEDs000234	Medical devices?Medical devices often incorporate synthetic chemicals in their manufacturing processes, which can contribute to contamination in healthcare settings.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000451	Carpets 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 & furnishings	Not Available
CEDs000454	Synthetic 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 & furnishings	Not Available
CEDs000490		Personal care & cosmetics	Not Available
CEDs000492	Cell phones?Cell phones contain a variety of synthetic chemicals and materials, including plastics, metals, and glass, which can contribute to environmental contamination.	Electrical & Electronic Equipment	Not Available
CEDs000493	Capacitors?Capacitors are electronic components that store and release electrical energy, often using dielectric materials that can include synthetic chemicals.	Electrical & Electronic Equipment	Not Available
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Inward rectifier potassium channel 2	P35561	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.286 Low confidence Statistical Significance 0.0052 Supporting Reference Compounds 1 E-value 40.248
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.271 Low confidence Statistical Significance 0.0087 Supporting Reference Compounds 1 E-value 67.8067
Click to view 3D structure	Histamine H3 receptor	Q9Y5N1	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.286 Low confidence Statistical Significance 0.0758 Supporting Reference Compounds 294 E-value 590.019
Click to view 3D structure	Ceramide synthase 1	P27545	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.263 Low confidence Statistical Significance 0.0013 Supporting Reference Compounds 1 E-value 10.3539
Click to view 3D structure	Ceramide synthase 4	Q9HA82	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.263 Low confidence Statistical Significance 0.0013 Supporting Reference Compounds 1 E-value 10.3539
Click to view 3D structure	Ceramide synthase 6	Q6ZMG9	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.263 Low confidence Statistical Significance 0.0013 Supporting Reference Compounds 1 E-value 10.3539
Click to view 3D structure	Ceramide synthase 2	Q924Z4	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.263 Low confidence Statistical Significance 0.0013 Supporting Reference Compounds 1 E-value 10.3539
Click to view 3D structure	Ceramide synthase 5	Q9D6K9	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.263 Low confidence Statistical Significance 0.0013 Supporting Reference Compounds 1 E-value 10.3539
Click to view 3D structure	Ceramide synthase 1	P27544	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.263 Low confidence Statistical Significance 0.0013 Supporting Reference Compounds 1 E-value 10.3539
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.295 Low confidence Statistical Significance 0.47 Supporting Reference Compounds 1130 E-value 3659.22
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.261 Low confidence Statistical Significance 0.3854 Supporting Reference Compounds 825 E-value 3000.62
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.261 Low confidence Statistical Significance 0.3713 Supporting Reference Compounds 793 E-value 2890.62
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.295 Low confidence Statistical Significance 0.6134 Supporting Reference Compounds 1538 E-value 4775.58
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.295 Low confidence Statistical Significance 0.2961 Supporting Reference Compounds 861 E-value 2305.12
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.295 Low confidence Statistical Significance 0.342 Supporting Reference Compounds 955 E-value 2662.29
Click to view 3D structure	Receptor-type tyrosine-protein phosphatase zeta	P23471	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.298 Low confidence Statistical Significance 3.30e-04 Supporting Reference Compounds 2 E-value 2.56902
Click to view 3D structure	Acrosin	P08001	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.302 Statistical Significance 0.0026 Supporting Reference Compounds 8 E-value 20.0851
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.295 Low confidence Statistical Significance 0.1996 Supporting Reference Compounds 451 E-value 1554.1
Click to view 3D structure	AMP deaminase 2	Q9DBT5	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.243 Low confidence Statistical Significance 0.0014 Supporting Reference Compounds 1 E-value 10.821
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.26 Low confidence Statistical Significance 0.04 Supporting Reference Compounds 127 E-value 311.319
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P08909	Rat	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.289 Low confidence Statistical Significance 0.1107 Supporting Reference Compounds 185 E-value 862.18
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.295 Low confidence Statistical Significance 0.6471 Supporting Reference Compounds 1498 E-value 5037.93
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.286 Low confidence Statistical Significance 0.2238 Supporting Reference Compounds 406 E-value 1742.58
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.261 Low confidence Statistical Significance 0.6222 Supporting Reference Compounds 1245 E-value 4844.17
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q60492	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.286 Low confidence Statistical Significance 0.1506 Supporting Reference Compounds 229 E-value 1172.72