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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL44800
CHEMBL44800
Compound Name BUTYRIC ACID ETHYL ESTER
ChEMBL Synonyms Butyric Acid Ethyl Ester
Max Phase 0
Trade Names
Molecular Formula C6H12O2

Additional synonyms for CHEMBL44800 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCC(=O)OCC
Standard InChI InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3
Standard InChI Key OBNCKNCVKJNDBV-UHFFFAOYSA-N

Structural Alerts

There are 3 structural alerts for CHEMBL44800. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL44800

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
116.2 116.0837 1.49 4 26.3 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.8 1.8 0 8 0.52

Compound Cross References

ChemSpider ChemSpider:OBNCKNCVKJNDBV-UHFFFAOYSA-N
PubChem SID: 144210385
Wikipedia Ethyl_butyrate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL44800



ACToR 105-54-4 69669-43-8
ChEBI 88764
eMolecules 487103
FDA SRS UFD2LZ005D
Human Metabolome Database HMDB33889
IBM Patent System 0747D88678CD4DC000C0E865032CEB06
MolPort MolPort-001-783-797
Nikkaji J3.235B
NMRShiftDB 10016821
PubChem 7762
PubChem: Thomson Pharma 15146496
SureChEMBL SCHEMBL6115
ZINC ZINC00404390

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