2,4,5-Trichlorophenol (CED0010847)

Record Information

Version

1.0

Creation Date

2009-03-06 18:58:19 UTC

Update Date

2026-08-23 09:05:05 UTC

SynCED ID

CED0010847

Secondary Accession Numbers

CHEM000194
T3D0222

Identification

Common Name

2,4,5-Trichlorophenol

Class

Small Molecule

Description

2,4,5-Trichlorophenol (C6H3Cl3O) is an exogenous organic compound with an average molecular weight of 197.45 g/mol. It exists as a solid at room temperature. 2,4,5-Trichlorophenol belongs to the halophenols, a subclass of phenols within the organic compounds. This benzenoid has been utilized as a fungicide, herbicide, insecticide, antiseptic, defoliant, and glue preservative, and it serves as a raw material for the production of the herbicides 2,4,5-T (2,4,5-trichlorophenoxyacetic acid) and Silvex. Biologically, the compound acts as a xenobiotic (PMC3694158 ). It is associated with six recorded protein targets, including the estrogen receptor beta (ESR2), the estrogen receptor (ESR1), cytochrome P450 4F12 (CYP4F12), nuclear receptor subfamily 1 group I member 2 (NR1I2), and hepatocyte nuclear factor 4-alpha (HNF4A). By binding to and inhibiting the estrogen receptor, the compound causes endocrine disruption in humans. Exposure to 2,4,5-trichlorophenol occurs via the oral route. It has been released from nine recorded sources, including drinking water and water supply (drinking water); food, food processing and cookware (food preservation, processing meats); household cleaning and consumer products (soap detergents, bleaching agents, perfumes within detergents and soaps); and electrical and electronic equipment (hybrid capacitors, emergency protective devices, conductors or conductive bodies characterised by the conductive materials).

Contaminant Type

Aromatic Hydrocarbon
Organic Compound
Organochloride
Pesticide
Pollutant
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4,5-TCP	ChEBI
2,4,5-Trichlorophenol, copper salt	MeSH
2,4,5-Trichlorophenol, potassium salt	MeSH
2,4,5-Trichlorophenolate	MeSH
2,4,5-Trichlorophenol, sodium salt	MeSH

Chemical Formula

C₆H₃Cl₃O

Average Molecular Mass

197.446 g/mol

Monoisotopic Mass

195.925 g/mol

CAS Registry Number

95-95-4

IUPAC Name

2,4,5-trichlorophenol

Traditional Name

2,4,5-trichlorophenol

SMILES

OC1=CC(Cl)=C(Cl)C=C1Cl

InChI Identifier

InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H

InChI Key

LHJGJYXLEPZJPM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-chlorophenols. These are chlorophenols carrying a iodine at the C4 position of the benzene ring.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

4-chlorophenol
2-chlorophenol
3-chlorophenol
1-hydroxy-2-unsubstituted benzenoid
Halobenzene
Chlorobenzene
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

trichlorophenol (CHEBI:28520 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

xenobiotic (PMC3694158 )?

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	69°C
Boiling Point	Not Available
Solubility	1.2 mg/mL at 25 °C [LEUENBERGER,C et al. (1985A)]

Predicted Properties

Property	Value	Source
Water Solubility	0.48 g/L	ALOGPS
logP	3.79	ALOGPS
logP	3.48	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.83	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	42.45 m³·mol⁻¹	ChemAxon
Polarizability	16.35 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum	splash10-0002-7900000000-1ad962df00ced72b9a73	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0002-0900000000-cc8322e7ceec03d71239	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0900000000-17866a9095a4c68b6221	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-2d745e697dd9c1195f70	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-7b0e92ef3db54655fdd7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-8df6991815fdfda9c82c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-7d20943e8109cbd9b2c7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-7d20943e8109cbd9b2c7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-61a3b9d68e72f45b8d35	Not Available	View Spectrum
MS	MS Spectrum	splash10-0002-5900000000-956600ea67d104e5c8f6	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
820.0 mg/kg	Rat	LD50	Oral	experimental	Not Available	4
800.0 mg/kg-day	Mouse	NOEL	oral	experimental	Not Available	ECOTOX - EPA ORD
800.0 mg/kg-day	Mouse	NOEL	oral	experimental	Not Available	ECOTOX - EPA ORD
800.0 mg/kg-day	Mouse	LOEL	oral	experimental	Not Available	ECOTOX - EPA ORD
650.0 mg/kg-day	Rat	NOEL	oral	experimental	Not Available	ECOTOX - EPA ORD
650.0 mg/kg-day	Rat	NOEL	oral	experimental	Not Available	ECOTOX - EPA ORD
800.0 mg/kg-day	Mouse	NOEL	oral	experimental	Not Available	ECOTOX - EPA ORD
800.0 mg/kg-day	Mouse	LOEL	oral	experimental	Not Available	ECOTOX - EPA ORD
800.0 mg/kg-day	Mouse	LOEL	oral	experimental	Not Available	ECOTOX - EPA ORD

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

2,4,5-Trichlorophenol is a cholinesterase or acetylcholinesterase (AChE) inhibitor. A cholinesterase inhibitor (or 'anticholinesterase') suppresses the action of acetylcholinesterase. Because of its essential function, chemicals that interfere with the action of acetylcholinesterase are potent neurotoxins, causing excessive salivation and eye-watering in low doses, followed by muscle spasms and ultimately death. Nerve gases and many substances used in insecticides have been shown to act by binding a serine in the active site of acetylcholine esterase, inhibiting the enzyme completely. Acetylcholine esterase breaks down the neurotransmitter acetylcholine, which is released at nerve and muscle junctions, in order to allow the muscle or organ to relax. The result of acetylcholine esterase inhibition is that acetylcholine builds up and continues to act so that any nerve impulses are continually transmitted and muscle contractions do not stop. Among the most common acetylcholinesterase inhibitors are phosphorus-based compounds, which are designed to bind to the active site of the enzyme. The structural requirements are a phosphorus atom bearing two lipophilic groups, a leaving group (such as a halide or thiocyanate), and a terminal oxygen.

Carcinogenicity (IARC Classification)

2B, possibly carcinogenic to humans. (2)

Minimum Risk Level

Intermediate Oral: 0.003 mg/kg/day (1)

Symptoms

Inhalation of 2,4,5-trichlorophenol may cause coughing and sore throat. Eye or skin contact causes redness and pain at the site of contact. Convulsions, diarrhoea, dizziness, headache, shortness of breath, vomiting, weakness, and ataxia may occur after ingestion (3).

Treatment

If the compound has been ingested, rapid gastric lavage should be performed using 5% sodium bicarbonate. For skin contact, the skin should be washed with soap and water. If the compound has entered the eyes, they should be washed with large quantities of isotonic saline or water. In serious cases, atropine and/or pralidoxime should be administered. Anti-cholinergic drugs work to counteract the effects of excess acetylcholine and reactivate AChE. Atropine can be used as an antidote in conjunction with pralidoxime or other pyridinium oximes (such as trimedoxime or obidoxime), though the use of '-oximes' has been found to be of no benefit, or possibly harmful, in at least two meta-analyses. Atropine is a muscarinic antagonist, and thus blocks the action of acetylcholine peripherally.

Health Effects

Health Effect	Relationship	Direction	Description	Reference
hemolysis	Associated With?	Not Available	Not Available	PMC3649668

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	PMC3649668
CEDs000233	Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.	Personal care & cosmetics	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
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
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
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000552	Processing Meats?Processing meats can lead to synthetic chemical contamination primarily through the use of additives and preservatives.	Food, food processing & cookware	PubChem
CEDs000555	Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.	Household cleaning & consumer products	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000579	Manufacture Of Iron Or Steel?The manufacture of iron or steel involves various processes, including smelting, refining, and alloying, which can result in the release of synthetic chemicals and contaminants.	Industrial manufacturing & chemical processing	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000597	Chemosterilants?Chemosterilants are synthetic chemicals designed to induce sterility in target pest populations, thereby controlling their reproduction and mitigating damage to crops.	Agriculture & land management	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000602	Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.	Agriculture & land management	PubChem
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	PubChem
CEDs000604	Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.	Agriculture & land management	PubChem
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	PubChem
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
CEDs000607	Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.	Agriculture & land management	PubChem
CEDs000608	Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.	Agriculture & land management	PubChem
CEDs000609	Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.	Personal care & cosmetics	PubChem
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000633	Azo Dyes?Azo dyes are synthetic organic compounds characterized by the presence of one or more azo groups (-N=N-), which are widely used for coloring textiles, leather, and furnishings.	Textiles, leather & furnishings	PubChem
CEDs000642	Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.	Textiles, leather & furnishings	PubChem
CEDs000648	Nitro Dyes?Nitro dyes are synthetic colorants that contain nitro groups (-NO2) in their chemical structure.	Textiles, leather & furnishings	PubChem
CEDs000650	Purses Luggage Hand Bags?Purses, luggage, and handbags are often manufactured using synthetic materials such as polyvinyl chloride (PVC), polyurethane, and various types of nylon.	Textiles, leather & furnishings	PubChem
CEDs000657	Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.	Textiles, leather & furnishings	PubChem
CEDs000662	Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.	Textiles, leather & furnishings	PubChem
CEDs000668	Non-PFAS Fire Fighting Foam?Non-PFAS fire fighting foam refers to fire suppression agents that do not contain per- and polyfluoroalkyl substances (PFAS), which are synthetic chemicals known for their water- and grease-resistant properties.	Fire suppression systems & agents	PubChem
CEDs000669	PFAS Fire Fighting Foam?PFAS fire fighting foam refers to a class of synthetic foams containing per- and polyfluoroalkyl substances (PFAS), which are designed to suppress flammable liquid fires.	Fire suppression systems & agents	PubChem
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	PubChem
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	PubChem
CEDs000684	Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.	Building & Construction	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
CEDs000686	Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.	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
CEDs000730	Contact Lens Cases?Contact lens cases are small containers designed to store contact lenses in a sterile environment, typically made from various synthetic materials including plastics such as polypropylene or polycarbonate.	Healthcare, pharmaceuticals & veterinary products	PubChem
CEDs000738	Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.	Industrial manufacturing & chemical processing	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
CEDs000742	Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.	Textiles, leather & furnishings	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
CEDs02255	Water	Aquatic systems & sediments	PMC3308200
CEDs02591	Atmosphere	Air, dust & atmospheric transport	PMC3808465

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	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.36 Statistical Significance 0.1322 Supporting Reference Compounds 763 E-value 1029.56
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.345 Statistical Significance 0.0728 Supporting Reference Compounds 472 E-value 566.664
Click to view 3D structure	Vacuolar aminopeptidase 1	P14904	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.281 Low confidence Statistical Significance 1.70e-04 Supporting Reference Compounds 1 E-value 1.32344
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.345 Statistical Significance 0.0098 Supporting Reference Compounds 60 E-value 76.5258
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.345 Statistical Significance 0.012 Supporting Reference Compounds 68 E-value 93.6526
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.36 Statistical Significance 0.234 Supporting Reference Compounds 1301 E-value 1821.75
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.36 Statistical Significance 0.0811 Supporting Reference Compounds 487 E-value 631.046
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.36 Statistical Significance 0.0598 Supporting Reference Compounds 386 E-value 465.227
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.36 Statistical Significance 0.2474 Supporting Reference Compounds 1130 E-value 1925.76
Click to view 3D structure	Enoyl-acyl-carrier protein reductase	Q965D5	Plasmodium falciparum	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.357 Statistical Significance 0.0017 Supporting Reference Compounds 18 E-value 13.3901
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.36 Statistical Significance 0.1471 Supporting Reference Compounds 686 E-value 1145.24
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.275 Low confidence Statistical Significance 0.1245 Supporting Reference Compounds 528 E-value 969.301
Click to view 3D structure	D(1A) dopamine receptor	P18901	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.275 Low confidence Statistical Significance 0.0537 Supporting Reference Compounds 206 E-value 418.206
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.36 Statistical Significance 0.0851 Supporting Reference Compounds 425 E-value 662.341
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.275 Low confidence Statistical Significance 0.1087 Supporting Reference Compounds 425 E-value 846.532
Click to view 3D structure	Receptor tyrosine-protein kinase erbB-2	P04626	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.36 Statistical Significance 0.2376 Supporting Reference Compounds 674 E-value 1849.54
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.36 Statistical Significance 0.036 Supporting Reference Compounds 201 E-value 280.179
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.29 Low confidence Statistical Significance 0.1008 Supporting Reference Compounds 332 E-value 785.032
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.36 Statistical Significance 0.2332 Supporting Reference Compounds 823 E-value 1815.44
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.29 Low confidence Statistical Significance 0.0393 Supporting Reference Compounds 157 E-value 306.025
Click to view 3D structure	Enoyl-acyl carrier reductase	Q6UCJ9	Toxoplasma gondii	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.357 Statistical Significance 4.50e-04 Supporting Reference Compounds 7 E-value 3.50322
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.29 Low confidence Statistical Significance 0.1172 Supporting Reference Compounds 372 E-value 912.471
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.29 Low confidence Statistical Significance 0.0557 Supporting Reference Compounds 165 E-value 434.009
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.29 Low confidence Statistical Significance 0.1278 Supporting Reference Compounds 407 E-value 994.602
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.29 Low confidence Statistical Significance 0.05 Supporting Reference Compounds 193 E-value 389.635
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Known	Not Available
Click to view 3D structure	Estrogen receptor	P03372	Humans	Known	Causes endocrine disruption in humans by binding to and inhibiting the estrogen receptor. (A590)
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Known	Causes endocrine disruption in humans by binding to and inhibiting the estrogen receptor. (A590)
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Known	2,4,6-trichlorophenol (2,4,6-TCP) has been identified to hemolyze washed human erythrocytes and inhibit acetylcholinesterase (AchE) activities in the erythrocyte membrane (A116).
Click to view 3D structure	Cytochrome P450 4F12	Q9HCS2	Humans	Known	Not Available
Click to view 3D structure	Hepatocyte nuclear factor 4-alpha	P41235	Humans	Known	Not Available
Click to view 3D structure	Nuclear receptor subfamily 1 group I member 2	O75469	Humans	Known	Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0061729

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

28520

PubChem Compound ID

7271

Kegg Compound ID

C07101

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Nichkova M, Galve R, Marco MP: Biological monitoring of 2,4,5-trichlorophenol (I): preparation of antibodies and development of an immunoassay using theoretical models. Chem Res Toxicol. 2002 Nov;15(11):1360-70. [PubMed: 12437326]
International Agency for Research on Cancer (2014). IARC Monographs on the Evaluation of Carcinogenic Risks to Humans. - http://monographs.iarc.fr/index.php
ATSDR - Agency for Toxic Substances and Disease Registry (1999). Toxicological profile for chlorophenols. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA). - http://www.atsdr.cdc.gov/toxprofiles/tp107.html
The Physical and Theoretical Chemistry Laboratory of Oxford University (2005). Material Safety Data Sheet (MSDS) for 2,4,5-trichlorophenol. - http://msds.chem.ox.ac.uk/TR/2,4,5-trichlorophenol.html
Rumack BH (2009). POISINDEX(R) Information System. Englewood, CO: Micromedex, Inc. CCIS Volume 141, edition expires Aug, 2009.

2,4,5-Trichlorophenol (CED0010847)

Structure for CHEM000194: 2,4,5-Trichlorophenol

No pathways found

Structure