ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL18620
CHEMBL18620
Compound Name CYCLOPENTANONE
ChEMBL Synonyms Cyclopentanone
Max Phase 0
Trade Names
Molecular Formula C5H8O

Additional synonyms for CHEMBL18620 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1CCCC1
Standard InChI InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2
Standard InChI Key BGTOWKSIORTVQH-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL18620

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
84.1 84.0575 1.13 0 17.07 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .29 .29 0 6 0.43

Structural Alerts

There are 1 structural alerts for CHEMBL18620. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BGTOWKSIORTVQH-UHFFFAOYSA-N
PubChem SID: 144207442 SID: 144213867
Wikipedia Cyclopentanone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL18620



ACToR 120-92-3
BindingDB 50028830
Brenda 105784 2478
ChEBI 16486
ChemicalBook CB8709022
eMolecules 476907
EPA CompTox Dashboard DTXSID3029154
FDA SRS 220W81TN3S
Human Metabolome Database HMDB0031407
IBM Patent System 8A79F2654A3554DEFCB91F66C9FC8E1C
KEGG Ligand C00557
Mcule MCULE-9455227735
MolPort MolPort-000-871-991
Nikkaji J5.333C
NMRShiftDB 10005715
PDBe MFW
PubChem 8452
PubChem: Thomson Pharma 15461786
Rhea 16486
SureChEMBL SCHEMBL19364
ZINC ZINC000000895304

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