(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)[2-(2,6-dimethoxyphenoxy)ethyl]ammonium chloride (CED0166114)

Record Information

Version

1.0

Creation Date

2026-04-04 22:58:35 UTC

Update Date

2026-08-20 03:47:24 UTC

SynCED ID

CED0166114

Secondary Accession Numbers

CHEM084413

Identification

Common Name

(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)[2-(2,6-dimethoxyphenoxy)ethyl]ammonium chloride

Class

Small Molecule

Description

(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)[2-(2,6-dimethoxyphenoxy)ethyl]ammonium chloride belongs to the methoxybenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This organic compound has the chemical formula C19H23NO5 and an average molecular weight of 381.85 g/mol. It is classified within the superclass of benzenoids. Regarding its occurrence, it is found in or released from one recorded source: Electrical & Electronic Equipment (Conductors Or Conductive Bodies Characterised By The Conductive Materials).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₉H₂₃NO₅

Average Molecular Mass

381.850 g/mol

Monoisotopic Mass

345.158 g/mol

CAS Registry Number

613-67-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Cl.COC1=CC=CC(OC)=C1OCCNCC1COC2=CC=CC=C2O1

InChI Identifier

InChI=1/C19H23NO5.ClH/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14;/h3-9,14,20H,10-13H2,1-2H3;1H

InChI Key

KAHMEWANVDFFCQ-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
1012.0 Log mg/kg [570:1800]	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
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
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000686	Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.	Building & Construction	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	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	Prediction Confidence Score 0.792 Applicability Domain 0.977 Statistical Significance 5.00e-05 Supporting Reference Compounds 376 E-value 0.389246
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.792 Applicability Domain 0.977 Statistical Significance 1.10e-04 Supporting Reference Compounds 541 E-value 0.856341
Click to view 3D structure	Alpha-1B adrenergic receptor	P35368	Humans	Predicted (SEA)	Prediction Confidence Score 0.792 Applicability Domain 0.977 Statistical Significance 3.00e-05 Supporting Reference Compounds 298 E-value 0.233548
Click to view 3D structure	Alpha-1D adrenergic receptor	P25100	Humans	Predicted (SEA)	Prediction Confidence Score 0.77 Applicability Domain 0.977 Statistical Significance 3.00e-05 Supporting Reference Compounds 258 E-value 0.233548
Click to view 3D structure	Alpha-1A adrenergic receptor	P43140	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.745 Applicability Domain 0.977 Statistical Significance 3.00e-05 Supporting Reference Compounds 208 E-value 0.233548
Click to view 3D structure	Alpha-1B adrenergic receptor	P15823	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.745 Applicability Domain 0.977 Statistical Significance 3.00e-05 Supporting Reference Compounds 130 E-value 0.233548
Click to view 3D structure	Alpha-1D adrenergic receptor	P23944	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.745 Applicability Domain 0.977 Statistical Significance 4.00e-05 Supporting Reference Compounds 105 E-value 0.311397
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	Prediction Confidence Score 0.592 Applicability Domain 0.977 Statistical Significance 0.0019 Supporting Reference Compounds 528 E-value 15.0249
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.586 Applicability Domain 0.977 Statistical Significance 0.0024 Supporting Reference Compounds 953 E-value 18.5281
Click to view 3D structure	Alpha-1A adrenergic receptor	P18130	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.537 Applicability Domain 0.977 Statistical Significance 2.10e-04 Supporting Reference Compounds 85 E-value 1.63483
Click to view 3D structure	Alpha-2A adrenergic receptor	P22909	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.533 Applicability Domain 0.977 Statistical Significance 1.80e-04 Supporting Reference Compounds 42 E-value 1.40129
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P79399	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.448 Applicability Domain 0.448 Statistical Significance 5.00e-05 Supporting Reference Compounds 1 E-value 0.389246
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.446 Applicability Domain 0.977 Statistical Significance 0.0037 Supporting Reference Compounds 472 E-value 28.5707
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.436 Applicability Domain 0.977 Statistical Significance 0.004 Supporting Reference Compounds 407 E-value 31.1397
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.434 Applicability Domain 0.977 Statistical Significance 0.0037 Supporting Reference Compounds 372 E-value 28.6485
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	Prediction Confidence Score 0.423 Applicability Domain 0.977 Statistical Significance 0.0028 Supporting Reference Compounds 340 E-value 21.7199
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.423 Applicability Domain 0.977 Statistical Significance 0.004 Supporting Reference Compounds 487 E-value 30.9061
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	Prediction Confidence Score 0.423 Applicability Domain 0.977 Statistical Significance 0.0032 Supporting Reference Compounds 386 E-value 24.7561
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.418 Applicability Domain 0.977 Statistical Significance 0.0016 Supporting Reference Compounds 165 E-value 12.4559
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.414 Applicability Domain 0.977 Statistical Significance 0.0018 Supporting Reference Compounds 157 E-value 13.7015
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.414 Applicability Domain 0.977 Statistical Significance 0.002 Supporting Reference Compounds 193 E-value 15.9591
Click to view 3D structure	D(3) dopamine receptor	P19020	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.383 Applicability Domain 0.977 Statistical Significance 0.0065 Supporting Reference Compounds 145 E-value 50.4463
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.374 Applicability Domain 0.452 Statistical Significance 0.0285 Supporting Reference Compounds 1103 E-value 222.26
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.351 Applicability Domain 0.452 Statistical Significance 0.0291 Supporting Reference Compounds 861 E-value 226.463
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	Prediction Confidence Score 0.339 Applicability Domain 0.452 Statistical Significance 0.027 Supporting Reference Compounds 524 E-value 209.959