3-(Nonafluorobutyl)-1-benzothiophene (CED0191362)

Record Information

Version

1.0

Creation Date

2026-04-06 05:39:29 UTC

Update Date

2026-08-27 22:11:17 UTC

SynCED ID

CED0191362

Secondary Accession Numbers

CHEM118258

Identification

Common Name

3-(Nonafluorobutyl)-1-benzothiophene

Class

Small Molecule

Description

3-(Nonafluorobutyl)-1-benzothiophene belongs to the 1-benzothiophenes, a subclass of benzothiophenes within the organic compounds. This organoheterocyclic compound has the chemical formula C12H5F9S and an average molecular weight of 352.22 g/mol. The compound is found in or released from 13 recorded sources across several diverse sectors. Within electrical and electronic equipment, it is associated with cell phones, capacitors, batteries, printed circuit boards, wires and cables, and one additional source. It is found in the textiles, leather and furnishings sector, specifically in carpets, rugs, and synthetic textiles. Other sources include food packaging from the food, food processing and cookware sector, as well as medical devices from the healthcare, pharmaceuticals and veterinary products sector. Additionally, the compound is linked to lubricants used in energy, oil and gas, as well as industrial manufacturing and chemical processing, along with one other sector. Recorded routes of exposure for this substance include oral, inhalation, and touch.

Contaminant Type

PFAS

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₅F₉S

Average Molecular Mass

352.220 g/mol

Monoisotopic Mass

351.997 g/mol

CAS Registry Number

1608112-39-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CSC2=CC=CC=C12

InChI Identifier

InChI=1S/C12H5F9S/c13-9(14,10(15,16)11(17,18)12(19,20)21)7-5-22-8-4-2-1-3-6(7)8/h1-5H

InChI Key

PZDHVRNTCYBOHX-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
34.0 Log mg/kg [20:60]	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

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	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.256 Low confidence Statistical Significance 0.1182 Supporting Reference Compounds 215 E-value 920.1
Click to view 3D structure	Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	Q9BHT9	Plasmodium berghei	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.244 Low confidence Statistical Significance 0.065 Supporting Reference Compounds 105 E-value 506.331
Click to view 3D structure	Mannose-6-phosphate isomerase	P34949	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.239 Low confidence Statistical Significance 0.0145 Supporting Reference Compounds 53 E-value 113.037
Click to view 3D structure	Dual specificity protein phosphatase CDC14B	O60729	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.222 Low confidence Statistical Significance 0.0011 Supporting Reference Compounds 2 E-value 8.48557
Click to view 3D structure	Hexokinase	Q38C41	Trypanosoma brucei	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.233 Low confidence Statistical Significance 0.0156 Supporting Reference Compounds 17 E-value 121.133
Click to view 3D structure	Phosphoethanolamine/phosphocholine phosphatase	Q8TCT1	Humans	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.239 Low confidence Statistical Significance 0.0141 Supporting Reference Compounds 24 E-value 110.157
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.255 Low confidence Statistical Significance 0.6509 Supporting Reference Compounds 553 E-value 5067.05
Click to view 3D structure	Histone deacetylase-like amidohydrolase	Q70I53	Alcaligenes sp. (strain DSM 11172)	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.255 Low confidence Statistical Significance 0.0175 Supporting Reference Compounds 11 E-value 136.625
Click to view 3D structure	Monoglyceride lipase	Q8R431	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.207 Applicability Domain 0.256 Low confidence Statistical Significance 0.0241 Supporting Reference Compounds 21 E-value 187.383
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.233 Low confidence Statistical Significance 0.5448 Supporting Reference Compounds 425 E-value 4241.38
Click to view 3D structure	Dual specificity protein phosphatase 10	Q9ESS0	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.203 Low confidence Statistical Significance 0.0011 Supporting Reference Compounds 1 E-value 8.48557
Click to view 3D structure	Progesterone receptor	P06401	Humans	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.208 Low confidence Statistical Significance 0.3756 Supporting Reference Compounds 119 E-value 2923.71
Click to view 3D structure	DNA dC->dU-editing enzyme APOBEC-3G	Q9HC16	Humans	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.233 Low confidence Statistical Significance 0.1994 Supporting Reference Compounds 76 E-value 1552.55
Click to view 3D structure	Nuclear receptor ROR-gamma	P51449	Humans	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.206 Low confidence Statistical Significance 0.383 Supporting Reference Compounds 102 E-value 2981.7
Click to view 3D structure	Caspase-3	P42574	Humans	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.233 Low confidence Statistical Significance 0.4432 Supporting Reference Compounds 125 E-value 3450.67
Click to view 3D structure	Histone deacetylase 8	Q9BY41	Humans	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.255 Low confidence Statistical Significance 0.7299 Supporting Reference Compounds 317 E-value 5682.29
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.222 Low confidence Statistical Significance 0.9377 Supporting Reference Compounds 793 E-value 7299.61
Click to view 3D structure	Chaperone protein dnaK	C3TRK2	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.189 Low confidence Statistical Significance 0.0398 Supporting Reference Compounds 1 E-value 309.84
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.226 Low confidence Statistical Significance 0.7553 Supporting Reference Compounds 528 E-value 5880.11
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.185 Applicability Domain 0.226 Low confidence Statistical Significance 0.6695 Supporting Reference Compounds 297 E-value 5212.24
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.183 Applicability Domain 0.2 Low confidence Statistical Significance 0.9696 Supporting Reference Compounds 1130 E-value 7548.49
Click to view 3D structure	Mitogen-activated protein kinase 8	P45983	Humans	Predicted (SEA)	Prediction Confidence Score 0.183 Applicability Domain 0.259 Low confidence Statistical Significance 0.9298 Supporting Reference Compounds 782 E-value 7238.11
Click to view 3D structure	Mitogen-activated protein kinase 9	P45984	Humans	Predicted (SEA)	Prediction Confidence Score 0.183 Applicability Domain 0.259 Low confidence Statistical Significance 0.9248 Supporting Reference Compounds 758 E-value 7199.89
Click to view 3D structure	Histone acetyltransferase KAT2B	Q92831	Humans	Predicted (SEA)	Prediction Confidence Score 0.183 Applicability Domain 0.224 Low confidence Statistical Significance 0.1316 Supporting Reference Compounds 43 E-value 1024.18
Click to view 3D structure	Dual specificity protein phosphatase CDC14A	Q9UNH5	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.226 Low confidence Statistical Significance 0.0096 Supporting Reference Compounds 8 E-value 74.4239