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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL276218
CHEMBL276218
Compound Name CAPROLACTAM
ChEMBL Synonyms Azepan-2-One
Max Phase 0
Trade Names
Molecular Formula C6H11NO

Additional synonyms for CHEMBL276218 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1CCCCCN1
Standard InChI InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)
Standard InChI Key JBKVHLHDHHXQEQ-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL276218

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
113.2 113.0841 0.54 0 29.1 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.04 -.04 0 8 0.49

Structural Alerts

There are no structural alerts for CHEMBL276218

Compound Cross References

ChemSpider ChemSpider:JBKVHLHDHHXQEQ-UHFFFAOYSA-N
PubChem SID: 144209400
Wikipedia Caprolactam

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL276218



ACToR 105-60-2 9012-16-2
Brenda 60838 96474
ChEBI 28579
eMolecules 488896
EPA CompTox Dashboard DTXSID4020240
FDA SRS 6879X594Z8
Human Metabolome Database HMDB0062769
IBM Patent System C419438CB3ABD8010F3B2E0BB22D971F
KEGG Ligand C06593
Mcule MCULE-4544579564
Metabolights MTBLC28579
MolPort MolPort-001-787-907
Nikkaji J3.605F
NMRShiftDB 10009000
PDBe ICC
PubChem 7768
PubChem: Thomson Pharma 15170538
SureChEMBL SCHEMBL19610
ZINC ZINC000005133576

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