2,2,2-Trichloro-1-[4-(1,1-dimethylethyl)phenyl]ethan-1-one (CED0182191)

Record Information

Version

1.0

Creation Date

2026-04-05 02:57:51 UTC

Update Date

2026-08-18 16:55:29 UTC

SynCED ID

CED0182191

Secondary Accession Numbers

CHEM090591

Identification

Common Name

2,2,2-Trichloro-1-[4-(1,1-dimethylethyl)phenyl]ethan-1-one

Class

Small Molecule

Description

2,2,2-Trichloro-1-[4-(1,1-dimethylethyl)phenyl]ethan-1-one is an organic compound with the chemical formula C12H13Cl3O and an average molecular weight of 279.59 g/mol. 2,2,2-Trichloro-1-[4-(1,1-dimethylethyl)phenyl]ethan-1-one belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This substance is found in or released from three recorded sources related to electrical and electronic equipment. These sources include antennas, emergency protective devices, and gas filled discharge tubes with solid cathode.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₁₃Cl₃O

Average Molecular Mass

279.590 g/mol

Monoisotopic Mass

278.003 g/mol

CAS Registry Number

51326-37-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)C(Cl)(Cl)Cl

InChI Identifier

InChI=1/C12H13Cl3O/c1-11(2,3)9-6-4-8(5-7-9)10(16)12(13,14)15/h4-7H,1-3H3

InChI Key

IMDHDEPPVWETOI-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
1365.0 Log mg/kg [770:2400]	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
CEDs000506	Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.	Electrical & Electronic Equipment	PubChem
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000520	Emergency Protective Devices?Emergency protective devices, such as circuit breakers and surge protectors, are essential components in electrical systems designed to prevent damage from overcurrent and surges.	Electrical & Electronic Equipment	PubChem
CEDs000523	Gas Filled Discharge Tubes With Solid Cathode?Gas Filled Discharge Tubes with Solid Cathodes are electrical components that facilitate the flow of current by ionizing gas within a sealed tube.	Electrical & Electronic Equipment	PubChem
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	Building & Construction	PubChem
CEDs000693	Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000727	Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.	Paper, pulp & fiber products	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
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
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	PubChem
CEDs000743	Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.	Wastewater, sanitation & biosolids	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	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	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.354 Statistical Significance 0.0216 Supporting Reference Compounds 192 E-value 168.076
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.405 Statistical Significance 0.0107 Supporting Reference Compounds 205 E-value 83.5322
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	Prediction Confidence Score 0.285 Applicability Domain 0.457 Statistical Significance 0.027 Supporting Reference Compounds 149 E-value 210.426
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.405 Statistical Significance 0.2387 Supporting Reference Compounds 1498 E-value 1858.03
Click to view 3D structure	Short transient receptor potential channel 4	Q9QUQ5	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.348 Statistical Significance 0.0144 Supporting Reference Compounds 128 E-value 112.414
Click to view 3D structure	Carbonic anhydrase	O24855	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.4 Statistical Significance 0.0064 Supporting Reference Compounds 38 E-value 50.1349
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.457 Statistical Significance 0.1335 Supporting Reference Compounds 497 E-value 1039.29
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.3 Statistical Significance 0.2333 Supporting Reference Compounds 1157 E-value 1816.46
Click to view 3D structure	Luciferin 4-monooxygenase	P08659	Photinus pyralis	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.4 Statistical Significance 0.0269 Supporting Reference Compounds 114 E-value 209.181
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.389 Statistical Significance 0.0912 Supporting Reference Compounds 406 E-value 710.063
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.327 Statistical Significance 0.037 Supporting Reference Compounds 127 E-value 287.809
Click to view 3D structure	Histone deacetylase 4	P56524	Humans	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.457 Statistical Significance 0.0592 Supporting Reference Compounds 185 E-value 460.867
Click to view 3D structure	Polyamine deacetylase HDAC10	Q969S8	Humans	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.457 Statistical Significance 0.0351 Supporting Reference Compounds 130 E-value 273.095
Click to view 3D structure	Histone deacetylase 2	Q92769	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.457 Statistical Significance 0.0969 Supporting Reference Compounds 307 E-value 754.125
Click to view 3D structure	Histone deacetylase 7	Q8WUI4	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.457 Statistical Significance 0.0429 Supporting Reference Compounds 148 E-value 333.973
Click to view 3D structure	Bile acid receptor	Q96RI1	Humans	Predicted (SEA)	Prediction Confidence Score 0.323 Applicability Domain 0.372 Statistical Significance 0.005 Supporting Reference Compounds 94 E-value 39.0025
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.312 Applicability Domain 0.4 Statistical Significance 0.0354 Supporting Reference Compounds 472 E-value 275.431
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.309 Applicability Domain 0.457 Statistical Significance 0.0551 Supporting Reference Compounds 553 E-value 428.638
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.348 Statistical Significance 0.0059 Supporting Reference Compounds 226 E-value 45.931
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.348 Statistical Significance 0.0059 Supporting Reference Compounds 227 E-value 45.931
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 2	P11507	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.3 Statistical Significance 2.30e-04 Supporting Reference Compounds 1 E-value 1.79053
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.405 Statistical Significance 0.0212 Supporting Reference Compounds 425 E-value 164.885
Click to view 3D structure	Histone deacetylase 8	Q9BY41	Humans	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.457 Statistical Significance 0.046 Supporting Reference Compounds 317 E-value 358.184
Click to view 3D structure	Histone deacetylase 3	O15379	Humans	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.457 Statistical Significance 0.0359 Supporting Reference Compounds 257 E-value 279.323
Click to view 3D structure	Krueppel-like factor 5	Q13887	Humans	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.4 Statistical Significance 0.0023 Supporting Reference Compounds 42 E-value 17.6718