(2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate (CED0219414)

Record Information

Version

1.0

Creation Date

2026-08-25 06:26:24 UTC

Update Date

2026-08-25 06:26:24 UTC

Accession Number

CHEM260723

Identification

Common Name

(2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate

Class

Small Molecule

Description

(2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate belongs to the pyrrolidones, a subclass of pyrrolidines within the organic compounds. This organoheterocyclic compound has the chemical formula C8H9NO5S and an average molecular weight of 231.23 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₉NO₅S

Average Molecular Mass

231.230 g/mol

Monoisotopic Mass

231.020 g/mol

CAS Registry Number

76931-93-6

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C8H9NO5S/c1-5(10)15-4-8(13)14-9-6(11)2-3-7(9)12/h2-4H2,1H3

InChI Key

FLCQLSRLQIPNLM-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	splash10-00ou-9400000000-25b3268330f189783aea	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-1190000000-d9f6600993d59e685caa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9100000000-9f79517d9e4090911bc7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9300000000-d2fd74bb30a3f9262f5a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000x-9320000000-3b59d02944662236ebca	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dm-9000000000-f270bfd6a94ec975eeb1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-9000000000-92f317aca0e25c2b2c43	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

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2402.0	Log mg/kg	[1400:4300]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference

Pathways

0 pathways

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)	8.01847
Click to view 3D structure	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 4	Q9Y237	Humans	Predicted (SEA)	55.0394
Click to view 3D structure	Protein-S-isoprenylcysteine O-methyltransferase	Q9WVM4	Rattus norvegicus	Predicted (SEA)	3.73676
Click to view 3D structure	Synaptic vesicle glycoprotein 2A	Q02563	Rattus norvegicus	Predicted (SEA)	7.78492
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	5169.97
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	6073.56
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	5584.12
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	3269.28
Click to view 3D structure	Pyruvate carboxylase	A0A0H3JRU9	Staphylococcus aureus (strain Mu50 / ATCC 700699)	Predicted (SEA)	316.846
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	5527.76
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	5881.9
Click to view 3D structure	Protein-S-isoprenylcysteine O-methyltransferase	P32584	Saccharomyces cerevisiae S288c	Predicted (SEA)	6.53933
Click to view 3D structure	Extended-spectrum beta-lactamase PER-6	D5HSX5	Aeromonas allosaccharophila	Predicted (SEA)	6.53933
Click to view 3D structure	ADC-14 protein	Q0VTR6	Acinetobacter genomosp. 3	Predicted (SEA)	6.53933
Click to view 3D structure	Beta-lactamase SHV-11	Q7X575	Escherichia coli	Predicted (SEA)	6.53933
Click to view 3D structure	ADC-16 protein	Q0VTR8	Acinetobacter genomosp. 3	Predicted (SEA)	6.53933
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	6572.03
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	3052.78
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	7320.71
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	5531.89
Click to view 3D structure	Beta-lactamase bla(BEL1)	Q3SAW3	Pseudomonas aeruginosa	Predicted (SEA)	4.20386
Click to view 3D structure	Beta-lactamase	A8RR46	Bacillus clausii	Predicted (SEA)	4.20386
Click to view 3D structure	Beta-lactamase	D2SSQ3	Pseudomonas aeruginosa	Predicted (SEA)	4.20386
Click to view 3D structure	Beta-lactamase SCO-1	A1E3K9	Escherichia coli	Predicted (SEA)	4.20386
Click to view 3D structure	Short transient receptor potential channel 4	Q9QUQ5	Mus musculus	Predicted (SEA)	5617.44