(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate (CED0050846)

Record Information

Version

1.0

Creation Date

2026-08-18 16:42:02 UTC

Update Date

2026-08-18 16:42:02 UTC

SynCED ID

CED0050846

Secondary Accession Numbers

CHEM163862

Identification

Common Name

(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate

Class

Small Molecule

Description

(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate is an organoheterocyclic compound with the chemical formula C12H12N2O6 and an average molecular weight of 280.23 g/mol. (2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate belongs to the pyrrolidones, a subclass of pyrrolidines within the organic compounds. This substance has been identified in or released from three recorded sources, specifically electrical and electronic equipment including microphones, amplifiers, and radio transmission systems.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₁₂N₂O₆

Average Molecular Mass

280.230 g/mol

Monoisotopic Mass

280.070 g/mol

CAS Registry Number

80307-12-6

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C12H12N2O6/c15-8-3-4-9(16)13(8)7-1-2-12(19)20-14-10(17)5-6-11(14)18/h3-4H,1-2,5-7H2

InChI Key

PVGATNRYUYNBHO-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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0403-6900000000-231837c4d863b8b6fa6c	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-1cc14e8c9de2fb503558	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03e9-2960000000-38ee7b2e5a8ee13d697f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00p3-9540000000-94964174bca3e75b0b5e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9430000000-843b510f8b59c056930b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ot-8950000000-ed958d353071827d67ae	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9200000000-d76263511f4fab64ad46	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2656.0 Log mg/kg [1500:4700]	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
CEDs000505	Amplifiers?Amplifiers, commonly used in various electronic devices to enhance signal strength, can be a source of synthetic chemical contamination due to the materials and processes involved in their production and disposal.	Electrical & Electronic Equipment	PubChem
CEDs000521	Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.	Electrical & Electronic Equipment	PubChem
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	PubChem
CEDs000528	Microphones?Microphones, as components in various electronic devices, can be sources of synthetic chemical contamination due to the materials used in their construction.	Electrical & Electronic Equipment	PubChem
CEDs000530	Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.	Electrical & Electronic Equipment	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
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
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	PubChem
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	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
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	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	Platelet glycoprotein 4	P16671	Humans	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.305 Statistical Significance 3.50e-04 Supporting Reference Compounds 1 E-value 2.72472
Click to view 3D structure	Monoglyceride lipase	Q99685	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.441 Statistical Significance 0.0189 Supporting Reference Compounds 76 E-value 146.979
Click to view 3D structure	G-protein coupled receptor 35	Q9HC97	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.441 Statistical Significance 0.0336 Supporting Reference Compounds 115 E-value 261.885
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.258 Low confidence Statistical Significance 0.2795 Supporting Reference Compounds 861 E-value 2175.65
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.258 Low confidence Statistical Significance 0.2331 Supporting Reference Compounds 524 E-value 1814.74
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.246 Low confidence Statistical Significance 0.3677 Supporting Reference Compounds 1103 E-value 2862.59
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.246 Low confidence Statistical Significance 0.1632 Supporting Reference Compounds 297 E-value 1270.42
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.268 Low confidence Statistical Significance 0.2701 Supporting Reference Compounds 565 E-value 2102.79
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.268 Low confidence Statistical Significance 0.3758 Supporting Reference Compounds 953 E-value 2925.26
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.268 Low confidence Statistical Significance 0.262 Supporting Reference Compounds 541 E-value 2039.88
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.246 Low confidence Statistical Significance 0.2478 Supporting Reference Compounds 385 E-value 1929.03
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.268 Low confidence Statistical Significance 0.2718 Supporting Reference Compounds 528 E-value 2116.02
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.241 Low confidence Statistical Significance 0.4892 Supporting Reference Compounds 955 E-value 3808.07
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P08909	Rat	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.241 Low confidence Statistical Significance 0.1594 Supporting Reference Compounds 185 E-value 1240.68
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.246 Low confidence Statistical Significance 0.2882 Supporting Reference Compounds 373 E-value 2243.77
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.241 Low confidence Statistical Significance 0.3767 Supporting Reference Compounds 507 E-value 2932.66
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.241 Low confidence Statistical Significance 0.4561 Supporting Reference Compounds 686 E-value 3550.86
Click to view 3D structure	DNA-directed DNA/RNA polymerase mu	Q9NP87	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.228 Low confidence Statistical Significance 0.0058 Supporting Reference Compounds 1 E-value 45.4639
Click to view 3D structure	DNA nucleotidylexotransferase	P06526	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.228 Low confidence Statistical Significance 0.0058 Supporting Reference Compounds 1 E-value 45.4639
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.441 Statistical Significance 0.2107 Supporting Reference Compounds 226 E-value 1640.05
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.441 Statistical Significance 0.211 Supporting Reference Compounds 227 E-value 1642.77
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.246 Low confidence Statistical Significance 0.3112 Supporting Reference Compounds 376 E-value 2422.43
Click to view 3D structure	D(4) dopamine receptor	P30729	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.233 Low confidence Statistical Significance 0.1193 Supporting Reference Compounds 92 E-value 928.663
Click to view 3D structure	Alpha-1D adrenergic receptor	P25100	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.246 Low confidence Statistical Significance 0.2263 Supporting Reference Compounds 258 E-value 1761.42
Click to view 3D structure	Alpha-1B adrenergic receptor	P35368	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.246 Low confidence Statistical Significance 0.2776 Supporting Reference Compounds 298 E-value 2161.02