[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (CED0278841)

Record Information

Version

1.0

Creation Date

2026-08-30 08:05:32 UTC

Update Date

2026-08-30 08:05:32 UTC

SynCED ID

CED0278841

Secondary Accession Numbers

CHEM324142

Identification

Common Name

[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

Class

Small Molecule

Description

[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is a chemical compound with the formula C21H27ClN2O5. It has an average molecular weight of 422.90 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₂₇ClN₂O₅

Average Molecular Mass

Not Available

Monoisotopic Mass

422.161 g/mol

CAS Registry Number

1229023-00-0

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCOC(=O)OC1=C(C(=O)N(C12CCN(CC2)OC)C)C3=C(C=C(C=C3C)Cl)C

InChI Identifier

InChI=1S/C21H27ClN2O5/c1-6-28-20(26)29-18-17(16-13(2)11-15(22)12-14(16)3)19(25)23(4)21(18)7-9-24(27-5)10-8-21/h11-12H,6-10H2,1-5H3

InChI Key

WOPFPAIGRGHWAQ-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
1420.0 Log mg/kg [800:2500]	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	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	Not Available
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	Not Available
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	Not Available
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	Not Available
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	Not Available
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	Not Available
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	Not Available
CEDs000604	Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.	Agriculture & land management	Not Available
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	Not Available
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	Not Available
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	Not Available
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	Not Available
CEDs000671	Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.	Aviation & Aerospace	Not Available
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	Not Available
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	Not Available

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	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.309 Statistical Significance 0.1137 Supporting Reference Compounds 527 E-value 884.834
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.309 Statistical Significance 0.0585 Supporting Reference Compounds 297 E-value 455.184
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.277 Low confidence Statistical Significance 0.5126 Supporting Reference Compounds 1498 E-value 3990.94
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.309 Statistical Significance 0.0839 Supporting Reference Compounds 203 E-value 653.466
Click to view 3D structure	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 4	Q9Y237	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.238 Low confidence Statistical Significance 0.0026 Supporting Reference Compounds 1 E-value 20.0851
Click to view 3D structure	Pyruvate carboxylase	A0A0H3JRU9	Staphylococcus aureus (strain Mu50 / ATCC 700699)	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.235 Low confidence Statistical Significance 0.0047 Supporting Reference Compounds 1 E-value 36.2777
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.277 Low confidence Statistical Significance 0.3412 Supporting Reference Compounds 532 E-value 2656.22
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.277 Low confidence Statistical Significance 0.2522 Supporting Reference Compounds 427 E-value 1963.75
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.268 Low confidence Statistical Significance 0.3551 Supporting Reference Compounds 593 E-value 2764.11
Click to view 3D structure	Mu-type opioid receptor	P97266	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.277 Low confidence Statistical Significance 0.1106 Supporting Reference Compounds 186 E-value 860.857
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.25 Low confidence Statistical Significance 0.4479 Supporting Reference Compounds 686 E-value 3487.18
Click to view 3D structure	Dedicator of cytokinesis protein 5	Q9H7D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.229 Low confidence Statistical Significance 0.0114 Supporting Reference Compounds 1 E-value 88.6703
Click to view 3D structure	Chloroquine resistance transporter	Q9N623	Plasmodium falciparum	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.227 Low confidence Statistical Significance 0.0049 Supporting Reference Compounds 1 E-value 38.0683
Click to view 3D structure	A disintegrin and metalloproteinase with thrombospondin motifs 5	Q9UNA0	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.234 Low confidence Statistical Significance 0.0701 Supporting Reference Compounds 79 E-value 545.801
Click to view 3D structure	Disintegrin and metalloproteinase domain-containing protein 17	P78536	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.234 Low confidence Statistical Significance 0.1822 Supporting Reference Compounds 166 E-value 1418.26
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.25 Low confidence Statistical Significance 0.4007 Supporting Reference Compounds 507 E-value 3119.65
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.25 Low confidence Statistical Significance 0.7315 Supporting Reference Compounds 1130 E-value 5694.75
Click to view 3D structure	5-hydroxytryptamine receptor 4	Q62758	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.23 Low confidence Statistical Significance 0.0706 Supporting Reference Compounds 55 E-value 550.005
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.244 Low confidence Statistical Significance 0.4247 Supporting Reference Compounds 562 E-value 3306.57
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.231 Low confidence Statistical Significance 0.5532 Supporting Reference Compounds 1103 E-value 4306.54
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.268 Low confidence Statistical Significance 0.4256 Supporting Reference Compounds 506 E-value 3313.65
Click to view 3D structure	5-hydroxytryptamine receptor 4	Q13639	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.244 Low confidence Statistical Significance 0.1286 Supporting Reference Compounds 101 E-value 1001.3
Click to view 3D structure	5-hydroxytryptamine receptor 4	O70528	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.23 Low confidence Statistical Significance 0.1249 Supporting Reference Compounds 94 E-value 972.492
Click to view 3D structure	Glycoprotein G	Q9IH62	Henipavirus nipahense	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.223 Low confidence Statistical Significance 0.0137 Supporting Reference Compounds 1 E-value 106.731
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.253 Low confidence Statistical Significance 0.3733 Supporting Reference Compounds 385 E-value 2906.19