4-Chlorocatechol (CED0011973)

Record Information

Version

1.0

Creation Date

2016-05-19 02:45:36 UTC

Update Date

2026-08-23 11:17:47 UTC

SynCED ID

CED0011973

Secondary Accession Numbers

CHEM008409

Identification

Common Name

4-Chlorocatechol

Class

Small Molecule

Description

4-Chlorocatechol is an organic compound with the formula C6H5ClO2 and an average molecular weight of 144.56 g/mol. 4-Chlorocatechol belongs to the benzenediols, a subclass of phenols within the organic compounds. This benzenoid compound is found in or released from one recorded source: household cleaning and consumer products, specifically soap detergents.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Chloro-1,2-benzenediol	ChEBI
4-Chloropyrocatechol	ChEBI
4-Chloro-benzene-1,2-diol	HMDB
4-Chloro-pyrocatechol	HMDB
4-Chlorobenzene-1,2-diol	HMDB

Chemical Formula

C₆H₅ClO₂

Average Molecular Mass

144.556 g/mol

Monoisotopic Mass

143.998 g/mol

CAS Registry Number

2138-22-9

IUPAC Name

4-chlorobenzene-1,2-diol

Traditional Name

4-chlorocatechol

SMILES

OC1=C(O)C=C(Cl)C=C1

InChI Identifier

InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H

InChI Key

WWOBYPKUYODHDG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-chlorocatechols. These are chlorocatechols with the chlorine atom attached at position C4 of the benzene ring.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monochlorobenzenes (CHEBI:27772 )
chlorocatechol (CHEBI:27772 )
a chloroaromatic compound (CPD-9152 )
a catechol (CPD-9152 )

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

Property	Value	Source
Water Solubility	28.7 g/L	ALOGPS
logP	1.61	ALOGPS
logP	1.97	ChemAxon
logS	-0.7	ALOGPS
pKa (Strongest Acidic)	8.67	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	34.82 m³·mol⁻¹	ChemAxon
Polarizability	12.92 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-052f-2900000000-73dc3e2552401f86fd80	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00xr-6390000000-c43c421406d5b147a044	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-70d796de54ed3fb816fb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-202aece43a68e652cae7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0r01-7900000000-068f698a267d40511cc3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-7288447bab13613dd590	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-2651ac13b0e5c3764254	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-5900000000-48cdc957adb87851e27c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-17558da2132324c27d11	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9400000000-82255332c652a25dfec1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fek-9000000000-967457c5b417f4ceab08	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-13a59f6e33268d8552fb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9000000000-c2fa753da65a4bac80a1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9000000000-c2fa753da65a4bac80a1	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
241.0 Log mg/kg [140:430]	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
CEDs000484	Activated sludge?Activated sludge refers to a mixture of microorganisms and organic matter used in the biological treatment of wastewater.	Wastewater, sanitation & biosolids	PMC7729486
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
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
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
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
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
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
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	Enoyl-acyl-carrier protein reductase	Q965D5	Plasmodium falciparum	Predicted (SEA)	Prediction Confidence Score 0.369 Applicability Domain 0.481 Statistical Significance 4.00e-04 Supporting Reference Compounds 18 E-value 3.11397
Click to view 3D structure	Tubulin alpha 4a	C5ISA2	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.361 Applicability Domain 0.361 Statistical Significance 4.20e-04 Supporting Reference Compounds 1 E-value 3.26967
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.354 Applicability Domain 0.4 Statistical Significance 0.016 Supporting Reference Compounds 472 E-value 124.247
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.348 Applicability Domain 0.4 Statistical Significance 0.0126 Supporting Reference Compounds 332 E-value 98.09
Click to view 3D structure	Transthyretin	P02766	Humans	Predicted (SEA)	Prediction Confidence Score 0.348 Applicability Domain 0.481 Statistical Significance 0.0011 Supporting Reference Compounds 55 E-value 8.56341
Click to view 3D structure	Alpha-2A adrenergic receptor	Q01338	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.345 Applicability Domain 0.345 Statistical Significance 5.00e-05 Supporting Reference Compounds 1 E-value 0.389246
Click to view 3D structure	Alpha-2C adrenergic receptor	Q01337	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.345 Applicability Domain 0.345 Statistical Significance 5.00e-05 Supporting Reference Compounds 1 E-value 0.389246
Click to view 3D structure	Enoyl-acyl carrier reductase	Q6UCJ9	Toxoplasma gondii	Predicted (SEA)	Prediction Confidence Score 0.334 Applicability Domain 0.481 Statistical Significance 1.00e-04 Supporting Reference Compounds 7 E-value 0.778492
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P12530	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.333 Applicability Domain 0.368 Statistical Significance 5.30e-04 Supporting Reference Compounds 47 E-value 4.12601
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.329 Applicability Domain 0.357 Statistical Significance 0.0104 Supporting Reference Compounds 215 E-value 80.7296
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.329 Applicability Domain 0.4 Statistical Significance 0.0211 Supporting Reference Compounds 407 E-value 164.262
Click to view 3D structure	Aspartyl aminopeptidase	Q8I2J3	Plasmodium falciparum 3D7	Predicted (SEA)	Prediction Confidence Score 0.329 Applicability Domain 0.4 Statistical Significance 3.60e-04 Supporting Reference Compounds 35 E-value 2.80257
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.327 Applicability Domain 0.37 Statistical Significance 0.0545 Supporting Reference Compounds 1103 E-value 423.967
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	Prediction Confidence Score 0.327 Applicability Domain 0.357 Statistical Significance 0.0073 Supporting Reference Compounds 182 E-value 57.0635
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.326 Applicability Domain 0.4 Statistical Significance 0.0203 Supporting Reference Compounds 372 E-value 157.723
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.324 Applicability Domain 0.4 Statistical Significance 0.0096 Supporting Reference Compounds 172 E-value 74.7353
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.323 Applicability Domain 0.37 Statistical Significance 0.0452 Supporting Reference Compounds 861 E-value 352.112
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.321 Applicability Domain 0.357 Statistical Significance 0.025 Supporting Reference Compounds 487 E-value 194.701
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.367 Statistical Significance 0.1099 Supporting Reference Compounds 1498 E-value 855.797
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	Prediction Confidence Score 0.319 Applicability Domain 0.357 Statistical Significance 0.0887 Supporting Reference Compounds 1130 E-value 690.756
Click to view 3D structure	Transmembrane protease serine 4	Q9NRS4	Humans	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.317 Statistical Significance 9.90e-04 Supporting Reference Compounds 1 E-value 7.70707
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.4 Statistical Significance 0.0145 Supporting Reference Compounds 242 E-value 113.037
Click to view 3D structure	Beta-1 adrenergic receptor	P18090	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.314 Applicability Domain 0.37 Statistical Significance 0.0016 Supporting Reference Compounds 43 E-value 12.8451
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.314 Applicability Domain 0.357 Statistical Significance 0.0774 Supporting Reference Compounds 967 E-value 602.942
Click to view 3D structure	Glycogen synthase kinase-3 alpha	P49840	Humans	Predicted (SEA)	Prediction Confidence Score 0.313 Applicability Domain 0.357 Statistical Significance 0.0687 Supporting Reference Compounds 754 E-value 534.746