(5-chlorothiophen-2-yl)boronic acid (CED0062049)

Record Information

Version

1.0

Creation Date

2026-08-22 16:27:44 UTC

Update Date

2026-08-22 16:27:44 UTC

SynCED ID

CED0062049

Secondary Accession Numbers

CHEM217942

Identification

Common Name

(5-chlorothiophen-2-yl)boronic acid

Class

Small Molecule

Description

(5-chlorothiophen-2-yl)boronic acid belongs to the 2,5-disubstituted thiophenes, a subclass of thiophenes within the organic compounds. It is classified as an organoheterocyclic compound with the chemical formula C4H4BClO2S and an average molecular weight of 162.41 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄H₄BClO₂S

Average Molecular Mass

162.410 g/mol

Monoisotopic Mass

161.971 g/mol

CAS Registry Number

162607-18-3

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C4H4BClO2S/c6-4-2-1-3(9-4)5(7)8/h1-2,7-8H

InChI Key

JFCLNCVCDFUJPO-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
756.0 Log mg/kg [420:1300]	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
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
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
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
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

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	Subtilisin BL	P29599	Bacillus lentus	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.3 Statistical Significance 3.00e-05 Supporting Reference Compounds 2 E-value 0.233548
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.355 Statistical Significance 0.0324 Supporting Reference Compounds 102 E-value 252.154
Click to view 3D structure	Beta-lactamase	P00811	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.355 Statistical Significance 7.70e-04 Supporting Reference Compounds 35 E-value 5.99439
Click to view 3D structure	Subtilisin Carlsberg	P00780	Bacillus licheniformis	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.3 Statistical Significance 1.40e-04 Supporting Reference Compounds 2 E-value 1.08989
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.269 Low confidence Statistical Significance 0.2242 Supporting Reference Compounds 472 E-value 1745.54
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.269 Low confidence Statistical Significance 0.2696 Supporting Reference Compounds 407 E-value 2098.58
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.25 Low confidence Statistical Significance 0.0579 Supporting Reference Compounds 68 E-value 450.669
Click to view 3D structure	Chymotrypsinogen A	P00766	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.355 Statistical Significance 0.0801 Supporting Reference Compounds 32 E-value 623.417
Click to view 3D structure	Coagulation factor X	P00742	Humans	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.234 Low confidence Statistical Significance 0.6389 Supporting Reference Compounds 284 E-value 4974.18
Click to view 3D structure	Lipoprotein lipase	P06858	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.25 Low confidence Statistical Significance 0.0079 Supporting Reference Compounds 9 E-value 61.5009
Click to view 3D structure	Photosystem II protein D1	P06402	Marchantia polymorpha	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.194 Low confidence Statistical Significance 0.0444 Supporting Reference Compounds 2 E-value 345.728
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	Prediction Confidence Score 0.183 Applicability Domain 0.189 Low confidence Statistical Significance 0.8092 Supporting Reference Compounds 391 E-value 6299.71
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.204 Low confidence Statistical Significance 0.9822 Supporting Reference Compounds 1538 E-value 7646.35
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	Prediction Confidence Score 0.181 Applicability Domain 0.269 Low confidence Statistical Significance 0.1897 Supporting Reference Compounds 40 E-value 1476.64
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.177 Applicability Domain 0.204 Low confidence Statistical Significance 0.9781 Supporting Reference Compounds 1130 E-value 7614.59
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.204 Low confidence Statistical Significance 0.9764 Supporting Reference Compounds 825 E-value 7601.28
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.204 Low confidence Statistical Significance 0.9853 Supporting Reference Compounds 1245 E-value 7670.87
Click to view 3D structure	Adenosine receptor A1	P30542	Humans	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.183 Low confidence Statistical Significance 0.8563 Supporting Reference Compounds 302 E-value 6666.15
Click to view 3D structure	Prothrombin	P00734	Humans	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.186 Low confidence Statistical Significance 0.8525 Supporting Reference Compounds 331 E-value 6636.96
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.182 Low confidence Statistical Significance 0.9077 Supporting Reference Compounds 386 E-value 7066.61
Click to view 3D structure	Adenosine receptor A2a	P29274	Humans	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.183 Low confidence Statistical Significance 0.8874 Supporting Reference Compounds 303 E-value 6908.73
Click to view 3D structure	Beta-lactamase TEM	P62593	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.355 Statistical Significance 0.0092 Supporting Reference Compounds 22 E-value 71.4656
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.193 Low confidence Statistical Significance 0.9739 Supporting Reference Compounds 793 E-value 7581.58
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.183 Low confidence Statistical Significance 0.9643 Supporting Reference Compounds 686 E-value 7507.31
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.2 Low confidence Statistical Significance 0.7629 Supporting Reference Compounds 174 E-value 5939.43