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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL14079
CHEMBL14079
Compound Name ACETIC ACID METHYL ESTER
ChEMBL Synonyms Acetic Acid Methyl Ester
Max Phase 0
Trade Names
Molecular Formula C3H6O2

Additional synonyms for CHEMBL14079 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)C
Standard InChI InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3
Standard InChI Key KXKVLQRXCPHEJC-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL14079

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
74.1 74.0368 0.02 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
- - .28 .28 0 5 0.41

Structural Alerts

There are 1 structural alerts for CHEMBL14079. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KXKVLQRXCPHEJC-UHFFFAOYSA-N
PubChem SID: 144206794 SID: 144207255 SID: 17389638
Wikipedia Methyl_acetate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL14079



ACToR 79-20-9
Brenda 6688
ChEBI 77700
eMolecules 486153
EPA CompTox Dashboard DTXSID4021767
FDA SRS W684QT396F
Human Metabolome Database HMDB0031523
IBM Patent System 0A3D4E164B00F022D6040F4557D833B3
KEGG Ligand C17530
Mcule MCULE-7368066093
MolPort MolPort-001-783-796
Nikkaji J1.965H
NMRShiftDB 10008693
PubChem 6584
PubChem: Thomson Pharma 15090778
SureChEMBL SCHEMBL3650
ZINC ZINC000001597766

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