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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL169176
CHEMBL169176
Compound Name
ChEMBL Synonyms 3-Oxo-Butyric Acid Ethyl Ester
Max Phase 0
Trade Names
Molecular Formula C6H10O3

Additional synonyms for CHEMBL169176 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)CC(=O)C
Standard InChI InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
Standard InChI Key XYIBRDXRRQCHLP-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL169176

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
130.1 130.063 0.53 3 43.37 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.69 - .37 .37 0 9 0.41

Structural Alerts

There are 6 structural alerts for CHEMBL169176. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XYIBRDXRRQCHLP-UHFFFAOYSA-N
PubChem SID: 144207843
Wikipedia Ethyl_acetoacetate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL169176



ACToR 141-97-9
Brenda 106038 20262 3815 12524 10651
ChEBI 4893
ChemicalBook CB0301721
eMolecules 474186
EPA CompTox Dashboard DTXSID2027092
FDA SRS IZP61H3TB1
Human Metabolome Database HMDB0031216
IBM Patent System 861396AAB7E5320C0AEB5D1DD7D63848
KEGG Ligand C03500
Mcule MCULE-8615117086
MolPort MolPort-000-872-028
Nikkaji J4.493H
NMRShiftDB 10016867
PDBe EAC
PubChem 8868
PubChem: Thomson Pharma 15114456
SureChEMBL SCHEMBL15500
ZINC ZINC000096014346

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