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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL284391
CHEMBL284391
Compound Name ACETIC ACID BUTYL ESTER
ChEMBL Synonyms Acetic Acid Butyl Ester
Max Phase 0
Trade Names
Molecular Formula C6H12O2

Additional synonyms for CHEMBL284391 found using NCI Chemical Identifier Resolver

Compound Representations

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

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL284391

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 1.35 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 0.41

Structural Alerts

There are 4 structural alerts for CHEMBL284391. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DKPFZGUDAPQIHT-UHFFFAOYSA-N
PubChem SID: 144208250 SID: 17389579
Wikipedia Butyl_acetate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL284391



ACToR 123-86-4
Brenda 101109 6625
ChEBI 31328
eMolecules 483533
EPA CompTox Dashboard DTXSID3021982
FDA SRS 464P5N1905
Human Metabolome Database HMDB0031325
IBM Patent System FDDDFF9F4B606DB6A47666D3A6715074
KEGG Ligand C12304
Mcule MCULE-2107021121
Metabolights MTBLC31328
MolPort MolPort-001-783-793
Nikkaji J2.932G
NMRShiftDB 10008713
PDBe 8JZ
PubChem 31272
PubChem: Thomson Pharma 15461852
SureChEMBL SCHEMBL14969
ZINC ZINC000001699905

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