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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL14152
CHEMBL14152
Compound Name ETHYL ACETATE
ChEMBL Synonyms ETHYL ACETATE | E1504
Max Phase 0
Trade Names
Molecular Formula C4H8O2

Additional synonyms for CHEMBL14152 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)C
Standard InChI InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
Standard InChI Key XEKOWRVHYACXOJ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL14152

Molecule Features

CHEMBL14152 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov ETHYL ACETATE
The Cochrane Collaboration ETHYL ACETATE

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
88.1 88.0524 0.37 2 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
- - .79 .79 0 6 0.46

Structural Alerts

There are 2 structural alerts for CHEMBL14152. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XEKOWRVHYACXOJ-UHFFFAOYSA-N
PubChem SID: 144204717 SID: 144209710 SID: 17389574
Wikipedia Ethyl_acetate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL14152



ACToR 141-78-6
BindingDB 50128823
Brenda 96071 2738
ChEBI 27750
eMolecules 477309
EPA CompTox Dashboard DTXSID1022001
FDA SRS 76845O8NMZ
Human Metabolome Database HMDB0031217
IBM Patent System 740875DAFEDE200F9EF5E8281DCE8F57
KEGG Ligand C00849
Mcule MCULE-6628539781
Metabolights MTBLC27750
Nikkaji J2.952A
NMRShiftDB 10008694
PDBe EEE
PubChem 8857
PubChem: Thomson Pharma 15296932
SureChEMBL SCHEMBL155
ZINC ZINC000000895412

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