4,5-Dihydro-2-[(2-methylbenzo[b]thien-3-yl)methyl]-1H-imidazole monohydrochloride (CED0149539)

Record Information

Version

1.0

Creation Date

2026-04-04 20:44:35 UTC

Update Date

2026-08-18 23:50:14 UTC

SynCED ID

CED0149539

Secondary Accession Numbers

CHEM081562

Identification

Common Name

4,5-Dihydro-2-[(2-methylbenzo[b]thien-3-yl)methyl]-1H-imidazole monohydrochloride

Class

Small Molecule

Description

4,5-Dihydro-2-[(2-methylbenzo[b]thien-3-yl)methyl]-1H-imidazole monohydrochloride is an organoheterocyclic compound with the formula C13H14N2S and an average molecular weight of 266.79 g/mol. 4,5-Dihydro-2-[(2-methylbenzo[b]thien-3-yl)methyl]-1H-imidazole monohydrochloride belongs to the 1-benzothiophenes, a subclass of benzothiophenes within the organic compounds. This substance has been identified as being found in or released from one recorded source: household cleaning and consumer products, specifically tobacco smoke filters.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₁₄N₂S

Average Molecular Mass

266.790 g/mol

Monoisotopic Mass

230.088 g/mol

CAS Registry Number

17692-22-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Cl.CC1=C(CC2=NCCN2)C2=CC=CC=C2S1

InChI Identifier

InChI=1/C13H14N2S.ClH/c1-9-11(8-13-14-6-7-15-13)10-4-2-3-5-12(10)16-9;/h2-5H,6-8H2,1H3,(H,14,15);1H

InChI Key

FPTJVMYMFXHIFO-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
696.0 Log mg/kg [390:1200]	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	Description	Reference

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
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
CEDs000569	Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.	Household cleaning & consumer products	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
CEDs000598	Fertiliser Distributors?Fertiliser distributors play a critical role in the supply of synthetic fertilizers, which are widely used to enhance soil fertility and crop yield.	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
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
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000673	Unmanned Aerial Vehicles?Unmanned Aerial Vehicles (UAVs), commonly known as drones, utilize various synthetic chemicals in their manufacturing, operation, and maintenance processes.	Aviation & Aerospace	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
CEDs000692	Silica Free Oxide Glass?Silica Free Oxide Glass is a type of glass that is produced using alternative materials to traditional silica-based formulations.	Building & Construction	PubChem
CEDs000693	Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.	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
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
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	Nischarin	Q4G017	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.416 Applicability Domain 0.489 Statistical Significance 2.80e-04 Supporting Reference Compounds 18 E-value 2.17978
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	Prediction Confidence Score 0.407 Applicability Domain 0.489 Statistical Significance 0.0069 Supporting Reference Compounds 376 E-value 53.5603
Click to view 3D structure	Nischarin	Q9Y2I1	Humans	Predicted (SEA)	Prediction Confidence Score 0.395 Applicability Domain 0.489 Statistical Significance 3.10e-04 Supporting Reference Compounds 37 E-value 2.41333
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	Prediction Confidence Score 0.39 Applicability Domain 0.489 Statistical Significance 0.0054 Supporting Reference Compounds 386 E-value 42.35
Click to view 3D structure	5-hydroxytryptamine receptor 1D	P28221	Humans	Predicted (SEA)	Prediction Confidence Score 0.39 Applicability Domain 0.561 Statistical Significance 0.0053 Supporting Reference Compounds 365 E-value 41.0265
Click to view 3D structure	Alpha-1D adrenergic receptor	P25100	Humans	Predicted (SEA)	Prediction Confidence Score 0.383 Applicability Domain 0.489 Statistical Significance 0.0054 Supporting Reference Compounds 258 E-value 41.9607
Click to view 3D structure	Alpha-1B adrenergic receptor	P35368	Humans	Predicted (SEA)	Prediction Confidence Score 0.381 Applicability Domain 0.489 Statistical Significance 0.0065 Supporting Reference Compounds 298 E-value 50.4463
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28222	Humans	Predicted (SEA)	Prediction Confidence Score 0.38 Applicability Domain 0.561 Statistical Significance 0.0065 Supporting Reference Compounds 337 E-value 50.2906
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.366 Applicability Domain 0.415 Statistical Significance 0.0101 Supporting Reference Compounds 487 E-value 78.3942
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	Prediction Confidence Score 0.36 Applicability Domain 0.396 Statistical Significance 0.0071 Supporting Reference Compounds 340 E-value 55.2729
Click to view 3D structure	Alpha-2A adrenergic receptor	Q28838	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.345 Applicability Domain 0.396 Statistical Significance 8.20e-04 Supporting Reference Compounds 32 E-value 6.38364
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.335 Applicability Domain 0.396 Statistical Significance 0.0463 Supporting Reference Compounds 1130 E-value 360.13
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.333 Applicability Domain 0.396 Statistical Significance 0.0445 Supporting Reference Compounds 955 E-value 346.195
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.332 Applicability Domain 0.415 Statistical Significance 0.0414 Supporting Reference Compounds 953 E-value 321.984
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.396 Statistical Significance 0.0629 Supporting Reference Compounds 823 E-value 489.827
Click to view 3D structure	Alpha-1A adrenergic receptor	P18130	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.396 Statistical Significance 0.0078 Supporting Reference Compounds 85 E-value 60.5667
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.327 Statistical Significance 0.1934 Supporting Reference Compounds 1498 E-value 1505.6
Click to view 3D structure	Alpha-1A adrenergic receptor	P43140	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.285 Applicability Domain 0.396 Statistical Significance 0.0314 Supporting Reference Compounds 208 E-value 244.758
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.283 Low confidence Statistical Significance 0.2933 Supporting Reference Compounds 1538 E-value 2283.4
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.321 Statistical Significance 0.0972 Supporting Reference Compounds 507 E-value 756.85
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.321 Statistical Significance 0.0703 Supporting Reference Compounds 385 E-value 547.669
Click to view 3D structure	Alpha-1B adrenergic receptor	P15823	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.396 Statistical Significance 0.0273 Supporting Reference Compounds 130 E-value 212.217
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.396 Statistical Significance 0.1326 Supporting Reference Compounds 686 E-value 1032.44
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.396 Statistical Significance 0.1066 Supporting Reference Compounds 536 E-value 830.184
Click to view 3D structure	Alpha-1D adrenergic receptor	P23944	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.396 Statistical Significance 0.0233 Supporting Reference Compounds 105 E-value 181.155