2-(Heptafluoropropyl)-1,3,5-trimethoxybenzene (CED0190898)

Record Information

Version

1.0

Creation Date

2026-04-06 05:39:25 UTC

Update Date

2026-08-27 18:45:47 UTC

SynCED ID

CED0190898

Secondary Accession Numbers

CHEM118257

Identification

Common Name

2-(Heptafluoropropyl)-1,3,5-trimethoxybenzene

Class

Small Molecule

Description

2-(Heptafluoropropyl)-1,3,5-trimethoxybenzene is an organic compound with the formula C12H11F7O3 and an average molecular weight of 336.21 g/mol. 2-(Heptafluoropropyl)-1,3,5-trimethoxybenzene belongs to the anisoles, a subclass of phenol ethers within the organic compounds. It is further classified as part of the benzenoids superclass. This compound has been identified in or released from 13 recorded sources across various sectors. In the area of electrical and electronic equipment, 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. Other recorded sources include food packaging from the food, food processing and cookware sector, medical devices from the healthcare, pharmaceuticals and veterinary products sector, and lubricants used in both industrial manufacturing and chemical processing as well as the energy, oil and gas sector. One additional sector is also recorded as a source. Human exposure to the compound can occur through inhalation, oral ingestion, and touch.

Contaminant Type

PFAS

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₁₁F₇O₃

Average Molecular Mass

336.206 g/mol

Monoisotopic Mass

336.060 g/mol

CAS Registry Number

1422444-58-3

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

COC1=CC(OC)=C(C(OC)=C1)C(F)(F)C(F)(F)C(F)(F)F

InChI Identifier

InChI=1S/C12H11F7O3/c1-20-6-4-7(21-2)9(8(5-6)22-3)10(13,14)11(15,16)12(17,18)19/h4-5H,1-3H3

InChI Key

BNKPDMYYQVYLGE-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
2265.0 Log mg/kg [1300:4000]	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	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

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	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.325 Statistical Significance 0.0077 Supporting Reference Compounds 88 E-value 60.0996
Click to view 3D structure	Cytochrome P450 1A1	P04798	Humans	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.325 Statistical Significance 0.0061 Supporting Reference Compounds 77 E-value 47.7216
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.325 Statistical Significance 0.1324 Supporting Reference Compounds 793 E-value 1030.8
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.286 Low confidence Statistical Significance 0.2371 Supporting Reference Compounds 823 E-value 1845.88
Click to view 3D structure	Inward rectifier potassium channel 2	P35561	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 0.0161 Supporting Reference Compounds 1 E-value 125.415
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	Q6RI86	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.27 Low confidence Statistical Significance 0.0099 Supporting Reference Compounds 56 E-value 76.8372
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P08909	Rat	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.293 Low confidence Statistical Significance 0.0902 Supporting Reference Compounds 185 E-value 702.356
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.286 Low confidence Statistical Significance 0.3107 Supporting Reference Compounds 955 E-value 2418.62
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.27 Low confidence Statistical Significance 0.0551 Supporting Reference Compounds 104 E-value 429.027
Click to view 3D structure	Aryl hydrocarbon receptor	O02747	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.282 Low confidence Statistical Significance 0.0031 Supporting Reference Compounds 7 E-value 23.9776
Click to view 3D structure	Transthyretin	P02766	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.308 Statistical Significance 0.0168 Supporting Reference Compounds 55 E-value 130.631
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.325 Statistical Significance 0.304 Supporting Reference Compounds 553 E-value 2366.62
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.261 Low confidence Statistical Significance 0.3439 Supporting Reference Compounds 686 E-value 2676.92
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.27 Low confidence Statistical Significance 0.0953 Supporting Reference Compounds 182 E-value 742.059
Click to view 3D structure	Nuclear factor erythroid 2-related factor 2	Q16236	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.3 Statistical Significance 0.0089 Supporting Reference Compounds 19 E-value 69.2858
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.27 Low confidence Statistical Significance 0.1424 Supporting Reference Compounds 201 E-value 1108.65
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.267 Low confidence Statistical Significance 0.2474 Supporting Reference Compounds 472 E-value 1925.91
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.267 Low confidence Statistical Significance 0.1439 Supporting Reference Compounds 242 E-value 1120.41
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.261 Low confidence Statistical Significance 0.4295 Supporting Reference Compounds 953 E-value 3343.94
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P30994	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.293 Low confidence Statistical Significance 0.0268 Supporting Reference Compounds 40 E-value 208.869
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.275 Low confidence Statistical Significance 0.2458 Supporting Reference Compounds 380 E-value 1913.69
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.267 Low confidence Statistical Significance 0.2418 Supporting Reference Compounds 372 E-value 1882.32
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.267 Low confidence Statistical Significance 0.2204 Supporting Reference Compounds 332 E-value 1715.49
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.239 Low confidence Statistical Significance 0.6282 Supporting Reference Compounds 1301 E-value 4890.25
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.267 Low confidence Statistical Significance 0.1288 Supporting Reference Compounds 172 E-value 1002.85