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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3289669
CHEMBL3289669
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H14O2

Additional synonyms for CHEMBL3289669 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(O)C(C)(C)O
Standard InChI InChI=1S/C6H14O2/c1-5(2,7)6(3,4)8/h7-8H,1-4H3
Standard InChI Key IVDFJHOHABJVEH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3289669

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
118.2 118.0994 0.53 1 40.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 2 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .17 .17 0 8 0.53

Structural Alerts

There are no structural alerts for CHEMBL3289669

Compound Cross References

ChemSpider ChemSpider:IVDFJHOHABJVEH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3289669



ACToR 76-09-5 52400-10-9
ChEBI 131185
ChemicalBook CB1403084
eMolecules 27528636 489444
EPA CompTox Dashboard DTXSID3058793
FDA SRS 527QE7I5CO
IBM Patent System 70CC1FBBF9B356D5CED2E557CFD3AD08
Mcule MCULE-1577235285
MolPort MolPort-001-779-762
Nikkaji J4.440G
NMRShiftDB 8116
PubChem 6425
PubChem: Thomson Pharma 14793723
SureChEMBL SCHEMBL8968
ZINC ZINC000000391890

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