(+)-(1-Methylpyrrolidin-2-yl)methyl bis(4-chlorophenoxy)acetate hydrochloride (CED0064002)

Record Information

Version

1.0

Creation Date

2026-04-05 03:58:02 UTC

Update Date

2026-04-05 03:58:02 UTC

SynCED ID

CED0064002

Secondary Accession Numbers

CHEM092023

Identification

Common Name

(+)-(1-Methylpyrrolidin-2-yl)methyl bis(4-chlorophenoxy)acetate hydrochloride

Class

Small Molecule

Description

(+)-(1-Methylpyrrolidin-2-yl)methyl bis(4-chlorophenoxy)acetate hydrochloride belongs to the phenoxyacetic acid derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is categorized under the superclass of benzenoids and has the chemical formula C20H21Cl2NO4.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₂₁Cl₂NO₄

Average Molecular Mass

Not Available

Monoisotopic Mass

409.085 g/mol

CAS Registry Number

54063-27-3

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1/C20H21Cl2NO4.ClH/c1-23-12-2-3-16(23)13-25-19(24)20(26-17-8-4-14(21)5-9-17)27-18-10-6-15(22)7-11-18;/h4-11,16,20H,2-3,12-13H2,1H3;1H

InChI Key

YGENWOBCNLXMJO-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
1075.0 Log mg/kg [600:1900]	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

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	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.365 Applicability Domain 0.453 Statistical Significance 0.021 Supporting Reference Compounds 562 E-value 163.717
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	Prediction Confidence Score 0.34 Applicability Domain 0.407 Statistical Significance 0.0228 Supporting Reference Compounds 507 E-value 177.652
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.327 Applicability Domain 0.407 Statistical Significance 0.0546 Supporting Reference Compounds 1103 E-value 424.823
Click to view 3D structure	Histamine H3 receptor	Q9Y5N1	Humans	Predicted (SEA)	Prediction Confidence Score 0.323 Applicability Domain 0.375 Statistical Significance 0.0188 Supporting Reference Compounds 294 E-value 146.357
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.321 Applicability Domain 0.407 Statistical Significance 0.1082 Supporting Reference Compounds 1498 E-value 842.329
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.407 Statistical Significance 0.0119 Supporting Reference Compounds 310 E-value 92.8741
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.319 Applicability Domain 0.407 Statistical Significance 0.0484 Supporting Reference Compounds 861 E-value 377.024
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.319 Applicability Domain 0.407 Statistical Significance 0.0655 Supporting Reference Compounds 1130 E-value 509.601
Click to view 3D structure	Superoxide dismutase	Q4DCQ3	Trypanosoma cruzi (strain CL Brener)	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.317 Statistical Significance 0.0024 Supporting Reference Compounds 1 E-value 18.9952
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.316 Applicability Domain 0.407 Statistical Significance 0.0591 Supporting Reference Compounds 955 E-value 460.4
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	Prediction Confidence Score 0.316 Applicability Domain 0.407 Statistical Significance 0.0325 Supporting Reference Compounds 536 E-value 252.699
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	Prediction Confidence Score 0.314 Applicability Domain 0.375 Statistical Significance 0.0281 Supporting Reference Compounds 376 E-value 218.678
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.314 Applicability Domain 0.407 Statistical Significance 0.0493 Supporting Reference Compounds 823 E-value 383.952
Click to view 3D structure	Sigma intracellular receptor 2	Q5BJF2	Humans	Predicted (SEA)	Prediction Confidence Score 0.313 Applicability Domain 0.407 Statistical Significance 0.0252 Supporting Reference Compounds 308 E-value 196.18
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.31 Applicability Domain 0.407 Statistical Significance 0.042 Supporting Reference Compounds 686 E-value 327.045
Click to view 3D structure	Alpha-1B adrenergic receptor	P35368	Humans	Predicted (SEA)	Prediction Confidence Score 0.31 Applicability Domain 0.375 Statistical Significance 0.0231 Supporting Reference Compounds 298 E-value 179.52
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.309 Applicability Domain 0.407 Statistical Significance 0.0541 Supporting Reference Compounds 825 E-value 421.086
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.407 Statistical Significance 0.0275 Supporting Reference Compounds 385 E-value 214.475
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.407 Statistical Significance 0.0343 Supporting Reference Compounds 425 E-value 266.711
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.338 Statistical Significance 0.1608 Supporting Reference Compounds 1538 E-value 1251.89
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.407 Statistical Significance 0.0401 Supporting Reference Compounds 487 E-value 311.942
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.407 Statistical Significance 0.0391 Supporting Reference Compounds 506 E-value 304.079
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.407 Statistical Significance 0.0353 Supporting Reference Compounds 451 E-value 275.197
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28222	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.333 Statistical Significance 0.0287 Supporting Reference Compounds 337 E-value 223.272
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.407 Statistical Significance 0.0283 Supporting Reference Compounds 340 E-value 220.391