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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL373123
CHEMBL373123
Compound Name
ChEMBL Synonyms Oxepan-2-One
Max Phase 0
Trade Names
Molecular Formula C6H10O2

Additional synonyms for CHEMBL373123 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1CCCCCO1
Standard InChI InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2
Standard InChI Key PAPBSGBWRJIAAV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL373123

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
114.1 114.0681 1.19 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
- - .42 .42 0 8 0.44

Structural Alerts

There are 1 structural alerts for CHEMBL373123. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PAPBSGBWRJIAAV-UHFFFAOYSA-N
PubChem SID: 144207643
Wikipedia Caprolactone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL373123



ACToR 502-44-3
BindingDB 50167993
Brenda 42932 35029 92024 8424
ChEBI 17915
eMolecules 484880
EPA CompTox Dashboard DTXSID4027159
FDA SRS 56RE988L1R
Human Metabolome Database HMDB0060476
IBM Patent System F10211066E74E78FEBAB31604A6FEF17
KEGG Ligand C01880
Mcule MCULE-3051096014
MolPort MolPort-001-787-811
Nikkaji J1.566K
NMRShiftDB 20027529
PDBe ECE
PubChem 10401
PubChem: Thomson Pharma 14793708
Rhea 17915
SureChEMBL SCHEMBL10850
ZINC ZINC000000388417

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