3,4,5-trichlorobenzene-1,2-diol (CED0195379)

Record Information

Version

1.0

Creation Date

2026-08-23 09:05:10 UTC

Update Date

2026-08-23 09:05:10 UTC

SynCED ID

CED0195379

Secondary Accession Numbers

CHEM230264

Identification

Common Name

3,4,5-trichlorobenzene-1,2-diol

Class

Small Molecule

Description

3,4,5-trichlorobenzene-1,2-diol belongs to the benzenediols, a subclass of phenols within the organic compounds. It is a member of the benzenoids superclass with the formula C6H3Cl3O2. This compound has an average molecular weight of 213.40 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₃Cl₃O₂

Average Molecular Mass

213.400 g/mol

Monoisotopic Mass

211.920 g/mol

CAS Registry Number

56961-20-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C6H3Cl3O2/c7-2-1-3(10)6(11)5(9)4(2)8/h1,10-11H

InChI Key

FUTDYIMYZIMPBJ-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
671.0 Log mg/kg [380:1200]	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
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	Not Available
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	Not Available
CEDs000616	Face Mask Cosmetics?Face mask cosmetics often contain a variety of synthetic chemicals, including preservatives, emulsifiers, and fragrances, which can contribute to chemical contamination.	Personal care & cosmetics	Not Available
CEDs000631	Anthraquinone Dyes?Anthraquinone dyes are a class of synthetic organic compounds characterized by their vibrant colors and stability, making them widely used in various applications, particularly in coloring textiles and leather.	Textiles, leather & furnishings	Not Available
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	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	Not Available
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	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	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.423 Statistical Significance 0.1259 Supporting Reference Compounds 1301 E-value 980.433
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.423 Statistical Significance 0.1187 Supporting Reference Compounds 763 E-value 923.915
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.423 Statistical Significance 0.081 Supporting Reference Compounds 686 E-value 630.657
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.423 Statistical Significance 0.0679 Supporting Reference Compounds 487 E-value 528.908
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.423 Statistical Significance 0.2196 Supporting Reference Compounds 1130 E-value 1709.65
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.308 Statistical Significance 0.0824 Supporting Reference Compounds 472 E-value 641.633
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.423 Statistical Significance 0.0231 Supporting Reference Compounds 201 E-value 179.91
Click to view 3D structure	Receptor tyrosine-protein kinase erbB-2	P04626	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.423 Statistical Significance 0.1634 Supporting Reference Compounds 674 E-value 1272.29
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.308 Statistical Significance 0.079 Supporting Reference Compounds 407 E-value 614.697
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.423 Statistical Significance 0.0297 Supporting Reference Compounds 174 E-value 230.901
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.308 Statistical Significance 0.0258 Supporting Reference Compounds 151 E-value 200.929
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.423 Statistical Significance 0.1646 Supporting Reference Compounds 823 E-value 1281.24
Click to view 3D structure	Isocitrate lyase	Q9P8Q7	Candida albicans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.267 Low confidence Statistical Significance 2.40e-04 Supporting Reference Compounds 1 E-value 1.86838
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.308 Statistical Significance 0.0885 Supporting Reference Compounds 372 E-value 689.043
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.308 Statistical Significance 0.0783 Supporting Reference Compounds 332 E-value 609.715
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.308 Statistical Significance 0.0557 Supporting Reference Compounds 242 E-value 434.009
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.308 Statistical Significance 0.036 Supporting Reference Compounds 193 E-value 280.024
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.423 Statistical Significance 0.0906 Supporting Reference Compounds 425 E-value 705.236
Click to view 3D structure	Enoyl-acyl-carrier protein reductase	Q965D5	Plasmodium falciparum	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.323 Statistical Significance 0.002 Supporting Reference Compounds 18 E-value 15.9591
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.308 Statistical Significance 0.0474 Supporting Reference Compounds 172 E-value 368.927
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.308 Statistical Significance 0.0472 Supporting Reference Compounds 165 E-value 367.604
Click to view 3D structure	Mitogen-activated protein kinase 14	Q16539	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.423 Statistical Significance 0.2519 Supporting Reference Compounds 668 E-value 1960.71
Click to view 3D structure	Vacuolar aminopeptidase 1	P14904	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.257 Low confidence Statistical Significance 3.50e-04 Supporting Reference Compounds 1 E-value 2.72472
Click to view 3D structure	Transthyretin	P02766	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.323 Statistical Significance 0.0113 Supporting Reference Compounds 55 E-value 88.3589
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.423 Statistical Significance 0.0985 Supporting Reference Compounds 386 E-value 766.893