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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

Structural Alerts

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

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

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
BindinDB 50167993
ChEBI 17915
eMolecules 484880
FDA SRS 56RE988L1R
Human Metabolome Database HMDB60476
IBM Patent System F10211066E74E78FEBAB31604A6FEF17
IBM Patents US20030143404 EP1991240A2 US20100297906 US6885276 WO2010086433A1 US7093936 WO2003022937A1 US20020177737 EP0308756B1 US4900771 EP1737899A2 EP1025870B1 EP1484350A2 US20060275604 US7125932 EP2173706A1 US7683108 US20080118822 US6153113 EP0626854B1 EP1115791A2 US20050172812 US20040215335 EP1907023A2 US20090054559 EP1406946B1 WO2010080863A1 US20040137728 WO2004101010A1 EP0188110A1 EP1247840A1 US20070082261 EP0324334A1 WO2003070825A2 EP1340476A1 US20070184082 US4820741 US5177118 US20090087380 EP1193282B1 WO2003010253A1 EP0760379B1 US5820608 US4243775 EP2077288A1 EP1641471A1 WO2008034487A1 US20100261262 US5236978 EP1860154B1 US20050137333 US20090117628 US7435777 US20070184993 US20090312489 US20090221789 US7758892 US6433096 EP1230970A1 EP0866815B1 US6444407 EP0442583A1 US20100013899 US5960977 EP0832159B1 EP0231038B1 US20050171251 US20030143256 WO2009026914A1 WO2004044327A1 WO2006119020A3 US20080305545 WO2009077389A1 EP2057211A1 EP0389146A1 US7598289 EP0214861A1 US7632880 EP1640396A1 US20040235168 US20100096077 US20100215847 WO2005051240A1 US7109155 EP1188848A1 EP1249467A1 US5607686 US5545681 US20090143495 US6660857 EP0780414A3 US20100310632 US20040249061 EP1237971B1 US20070052922 EP1437149A1 US20030092862 US6720402 EP1627223A1 US6517559
KEGG Ligand C01880
Mcule MCULE-3051096014
MolPort MolPort-001-787-811
Nikkaji J1.566K
NMRShiftDB 20027529
PDBe ECE
PubChem 10401
PubChem: Thomson Pharma 14793708
SureChEMBL SCHEMBL10850
ZINC ZINC00388417

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