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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL195861
CHEMBL195861
Compound Name
ChEMBL Synonyms Hexan-2-one
Max Phase 0
Trade Names
Molecular Formula C6H12O

Additional synonyms for CHEMBL195861 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC(=O)C
Standard InChI InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3
Standard InChI Key QQZOPKMRPOGIEB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL195861

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
100.2 100.0888 1.48 3 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
- - 1.49 1.49 0 7 0.53

Structural Alerts

There are 2 structural alerts for CHEMBL195861. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QQZOPKMRPOGIEB-UHFFFAOYSA-N
Wikipedia Hexan-2-one

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL195861



ACToR 591-78-6 30637-87-7
Brenda 6046 172776 3966
ChEBI 89206
eMolecules 475111
EPA CompTox Dashboard DTXSID0022068
FDA SRS 6QDY60NH6N
Human Metabolome Database HMDB0005842
IBM Patent System D2DC3B9373B53143C89F9961390FE7AE
LipidMaps LMFA12000048
Mcule MCULE-3554390184
MolPort MolPort-001-759-240
Nikkaji J3.303K
NMRShiftDB 10016751
PubChem 11583
PubChem: Thomson Pharma 15218741
SureChEMBL SCHEMBL43282
ZINC ZINC000002034597

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