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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 E1504 | ETHYL ACETATE
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 0.57 1 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 0.44

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
ChemicalBook CB7255315
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
MolPort MolPort-000-871-940
Nikkaji J3.639.860D J2.952A
NMRShiftDB 10008694
PDBe EEE
PubChem 8857
PubChem: Thomson Pharma 15296932
Rhea 27750
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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