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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL18850
CHEMBL18850
Compound Name CYCLOHEXANONE
ChEMBL Synonyms Cyclohexanone
Max Phase 0
Trade Names
Molecular Formula C6H10O

Additional synonyms for CHEMBL18850 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1CCCCC1
Standard InChI InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
Standard InChI Key JHIVVAPYMSGYDF-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL18850

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
98.1 98.0732 1.52 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
- - .82 .82 0 7 0.45

Structural Alerts

There are 1 structural alerts for CHEMBL18850. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JHIVVAPYMSGYDF-UHFFFAOYSA-N
PubChem SID: 144209319 SID: 144213067 SID: 17389954 SID: 56462788
Wikipedia Cyclohexanone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL18850



ACToR 108-94-1 11119-77-0
BindingDB 6
Brenda 1299 69643
ChEBI 17854
ChemicalBook CB8347660
DrugBank DB02060
eMolecules 475121
EPA CompTox Dashboard DTXSID6020359
FDA SRS 5QOR3YM052
Human Metabolome Database HMDB0003315
IBM Patent System 6E1CBC1A774CE1AE0D32FD43F2684809
KEGG Ligand C00414
Mcule MCULE-5664385838
Metabolights MTBLC17854
MolPort MolPort-000-871-993
Nikkaji J2.872J
NMRShiftDB 10005716
PDBe CYH
PubChem 7967
PubChem: Thomson Pharma 15146369
Rhea 17854
SureChEMBL SCHEMBL3299
ZINC ZINC000004528575

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