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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL457417
CHEMBL457417
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H14O

Additional synonyms for CHEMBL457417 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(O)C(C)(C)C
Standard InChI InChI=1S/C6H14O/c1-5(7)6(2,3)4/h5,7H,1-4H3
Standard InChI Key DFOXKPDFWGNLJU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL457417

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
102.2 102.1045 1.48 1 20.23 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.45 1.45 0 7 0.53

Structural Alerts

There are no structural alerts for CHEMBL457417

Compound Cross References

ChemSpider ChemSpider:DFOXKPDFWGNLJU-UHFFFAOYSA-N
Wikipedia Pinacolyl_alcohol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL457417



ACToR 464-07-3 1517-67-5 20281-91-8
Brenda 131386 67140
eMolecules 481132
IBM Patent System 8CE34734539036692AA34629E05DC187
Mcule MCULE-7642386536
Nikkaji J5.883A
PubChem 10045
PubChem: Thomson Pharma 15946272
SureChEMBL SCHEMBL22819

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