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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 1.31 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
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
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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