((2-Chloroethyl)thio)benzene (CED0018877)

Record Information

Version

1.0

Creation Date

2026-04-04 05:13:00 UTC

Update Date

2026-08-25 05:05:30 UTC

SynCED ID

CED0018877

Secondary Accession Numbers

CHEM071678

Identification

Common Name

((2-Chloroethyl)thio)benzene

Class

Small Molecule

Description

((2-Chloroethyl)thio)benzene belongs to the aryl thioethers, a subclass of thioethers within the organic compounds. It is an organosulfur compound with the formula C8H9Cl1S1 and an average molecular weight of 172.67 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₉Cl₁S₁

Average Molecular Mass

172.670 g/mol

Monoisotopic Mass

172.011 g/mol

CAS Registry Number

5535-49-9

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

ClCCSC1=CC=CC=C1

InChI Identifier

InChI=1S/C8H9ClS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2

InChI Key

QDXIHHOPZFCEAP-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
626.0 Log mg/kg [350:1100]	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
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	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
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	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.267 Low confidence Statistical Significance 0.3475 Supporting Reference Compounds 955 E-value 2705.26
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.267 Low confidence Statistical Significance 0.4172 Supporting Reference Compounds 1103 E-value 3248.18
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.267 Low confidence Statistical Significance 0.3789 Supporting Reference Compounds 953 E-value 2949.94
Click to view 3D structure	Trace amine-associated receptor 1	Q96RJ0	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.25 Low confidence Statistical Significance 0.0537 Supporting Reference Compounds 63 E-value 417.817
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.25 Low confidence Statistical Significance 0.3551 Supporting Reference Compounds 507 E-value 2764.74
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.267 Low confidence Statistical Significance 0.4474 Supporting Reference Compounds 861 E-value 3482.66
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P08909	Rat	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.267 Low confidence Statistical Significance 0.1664 Supporting Reference Compounds 185 E-value 1295.49
Click to view 3D structure	Glucose-6-phosphatase catalytic subunit 1	P35575	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.229 Low confidence Statistical Significance 0.0011 Supporting Reference Compounds 1 E-value 8.79696
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.25 Low confidence Statistical Significance 0.3016 Supporting Reference Compounds 472 E-value 2348.24
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.267 Low confidence Statistical Significance 0.4599 Supporting Reference Compounds 686 E-value 3580.05
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.276 Low confidence Statistical Significance 0.4165 Supporting Reference Compounds 562 E-value 3242.34
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.256 Low confidence Statistical Significance 0.181 Supporting Reference Compounds 166 E-value 1409.3
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.25 Low confidence Statistical Significance 0.2889 Supporting Reference Compounds 380 E-value 2249.45
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.25 Low confidence Statistical Significance 0.2498 Supporting Reference Compounds 332 E-value 1944.75
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.233 Low confidence Statistical Significance 0.7448 Supporting Reference Compounds 1130 E-value 5798.44
Click to view 3D structure	D(4) dopamine receptor	P30729	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.267 Low confidence Statistical Significance 0.1207 Supporting Reference Compounds 92 E-value 939.951
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	O75762	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.31 Statistical Significance 0.0477 Supporting Reference Compounds 70 E-value 371.496
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.231 Low confidence Statistical Significance 0.3891 Supporting Reference Compounds 451 E-value 3028.88
Click to view 3D structure	Mannose-6-phosphate isomerase	P34948	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.222 Low confidence Statistical Significance 0.0025 Supporting Reference Compounds 1 E-value 19.1509
Click to view 3D structure	Aldehyde dehydrogenase 1A1	P51647	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.222 Low confidence Statistical Significance 7.30e-04 Supporting Reference Compounds 1 E-value 5.68299
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.25 Low confidence Statistical Significance 0.283 Supporting Reference Compounds 296 E-value 2203.21
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.267 Low confidence Statistical Significance 0.4342 Supporting Reference Compounds 565 E-value 3380.14
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q60492	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.276 Low confidence Statistical Significance 0.2482 Supporting Reference Compounds 229 E-value 1931.91
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.267 Low confidence Statistical Significance 0.3618 Supporting Reference Compounds 425 E-value 2816.58
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.25 Low confidence Statistical Significance 0.1651 Supporting Reference Compounds 193 E-value 1285.6