(2,5-dioxopyrrolidin-1-yl) 4-pyren-1-ylbutanoate (CED0085498)

Record Information

Version

1.0

Creation Date

2026-08-22 02:44:22 UTC

Update Date

2026-08-22 02:44:22 UTC

Accession Number

CHEM208147

Identification

Common Name

(2,5-dioxopyrrolidin-1-yl) 4-pyren-1-ylbutanoate

Class

Small Molecule

Description

(2,5-dioxopyrrolidin-1-yl) 4-pyren-1-ylbutanoate belongs to the pyrenes, a class of benzenoids within the organic compounds. This compound has the chemical formula C24H19NO4 and an average molecular weight of 385.40 g/mol. It has been found in or released from 10 recorded sources. These sources include household cleaning and consumer products, specifically soap dispensers. Additionally, it is associated with electrical and electronic equipment, including amplifiers, antennas, loudspeakers, gas filled discharge tubes with solid cathode, discharge lamps, and four other sources.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₄H₁₉NO₄

Average Molecular Mass

385.400 g/mol

Monoisotopic Mass

385.131 g/mol

CAS Registry Number

114932-60-4

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C24H19NO4/c26-20-13-14-21(27)25(20)29-22(28)6-2-3-15-7-8-18-10-9-16-4-1-5-17-11-12-19(15)24(18)23(16)17/h1,4-5,7-12H,2-3,6,13-14H2

InChI Key

YBNMDCCMCLUHBL-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	splash10-00tf-7290000000-cab69fee017a6cecfefe	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	splash10-000i-0029000000-831ee52cfd850502d8c4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-009f-0091000000-e8425314e359f9e7537b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00tu-0090000000-420d006f4a780464cc0f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0039000000-b5935c4437d620af2890	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000w-9164000000-03fcf8e7d8112c6ccc9c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0uxr-3090000000-ea0269f744058fd36d44	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
2955.0	Log mg/kg	[1700:5300]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
514	Discharge Lamps	Electrical & Electronic Equipment	Not Available
523	Gas Filled Discharge Tubes With Solid Cathode	Electrical & Electronic Equipment	Not Available
526	Loudspeakers	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
539	Video Games	Electrical & Electronic Equipment	Not Available
564	Soap Dispensers	Household cleaning & consumer products	Not Available
620	Card Games	Recreation & sports surfaces	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
658	Touch Fasteners	Textiles, leather & furnishings	Not Available

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)	7.70707
Click to view 3D structure	Melatonin receptor type 1A	P48039	Humans	Predicted (SEA)	164.106
Click to view 3D structure	DNA-directed DNA/RNA polymerase mu	Q9NP87	Humans	Predicted (SEA)	38.224
Click to view 3D structure	DNA nucleotidylexotransferase	P06526	Bos taurus	Predicted (SEA)	38.224
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	3935.67
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	4056.88
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	2026.49
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	4901.85
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	3927.18
Click to view 3D structure	Transcription factor SOX-18	P43680	Mus musculus	Predicted (SEA)	76.2144
Click to view 3D structure	Transcription factor SOX-18	P35713	Humans	Predicted (SEA)	76.2144
Click to view 3D structure	NAD-dependent histone deacetylase SIR2	P06700	Saccharomyces cerevisiae S288c	Predicted (SEA)	7.70707
Click to view 3D structure	DNA polymerase iota	Q6R3M4	Mus musculus	Predicted (SEA)	45.2304
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	2780.39
Click to view 3D structure	Amine oxidase [flavin-containing] B	P19643	Rattus norvegicus	Predicted (SEA)	737.621
Click to view 3D structure	Fe(3+)-Zn(2+) purple acid phosphatase	P80366	Phaseolus vulgaris	Predicted (SEA)	126.583
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	3951.63
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	4381.74
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	3321.59
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	1905.44
Click to view 3D structure	Adenosine receptor A1	P25099	Rattus norvegicus	Predicted (SEA)	1354.73
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	3802.55
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P08909	Rat	Predicted (SEA)	1812.17
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	2581.4
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	3921.65