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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL44857
CHEMBL44857
Compound Name ACETIC ACID PROPYL ESTER
ChEMBL Synonyms Acetic Acid Propyl Ester
Max Phase 0
Trade Names
Molecular Formula C5H10O2

Additional synonyms for CHEMBL44857 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCOC(=O)C
Standard InChI InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3
Standard InChI Key YKYONYBAUNKHLG-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL44857

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
102.1 102.0681 0.89 3 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
- - 1.3 1.3 0 7 0.5

Structural Alerts

There are 2 structural alerts for CHEMBL44857. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YKYONYBAUNKHLG-UHFFFAOYSA-N
PubChem SID: 144209210
Wikipedia Propyl_acetate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL44857



ACToR 109-60-4
Brenda 13358 101142 103211
ChEBI 40116
DrugBank DB01670
eMolecules 480745
EPA CompTox Dashboard DTXSID6021901
FDA SRS 4AWM8C91G6
Human Metabolome Database HMDB0034237
IBM Patent System 613271C114E0D98CFBB73BE3ABCA38F0
Mcule MCULE-7327042566
Metabolights MTBLC40116
MolPort MolPort-001-768-946
Nikkaji J2.877K
NMRShiftDB 10008913
PDBe 4PA
PubChem 7997
PubChem: Thomson Pharma 15170473
SureChEMBL SCHEMBL14991
ZINC ZINC000001697403

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