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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200627
CHEMBL1200627
Compound Name PROPIOLACTONE
ChEMBL Synonyms PROPIOLACTONE | BETAPRONE
Max Phase 4 (Approved)
Trade Names BETAPRONE
Molecular Formula C3H4O2

Additional synonyms for CHEMBL1200627 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1CCO1
Standard InChI InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2
Standard InChI Key VEZXCJBBBCKRPI-UHFFFAOYSA-N

Sources

  • Orange Book
  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1200627

Molecule Features

CHEMBL1200627 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Discontinued

Clinical Data

ClinicalTrials.gov PROPIOLACTONE
The Cochrane Collaboration PROPIOLACTONE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
72.1 72.0211 -0.05 0 26.3 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -1.16 -1.16 0 5 0.38

Structural Alerts

There are 6 structural alerts for CHEMBL1200627. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VEZXCJBBBCKRPI-UHFFFAOYSA-N
PubChem SID: 144204577 SID: 17389751
Wikipedia Alpha-Propiolactone Beta-Propiolactone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200627



ACToR 57-57-8
ChEBI 49073
DrugBank DB09348
DrugCentral 3495
eMolecules 593436
EPA CompTox Dashboard DTXSID8021197
FDA SRS 6RC3ZT4HB0
IBM Patent System 6852B1A9B301DA801D6CDCB51B5103C9
KEGG Ligand C19297
MolPort MolPort-003-666-464
Nikkaji J2.327B
NMRShiftDB 10016172
PubChem 2365
PubChem: Thomson Pharma 14818050
SureChEMBL SCHEMBL17977
ZINC ZINC000001482154

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/VEZXCJBBBCKRPI-UHFFFAOYSA-N spacer
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