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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2228456
CHEMBL2228456
Compound Name OCTYL ACETATE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H20O2

Additional synonyms for CHEMBL2228456 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCOC(=O)C
Standard InChI InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3
Standard InChI Key YLYBTZIQSIBWLI-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2228456

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
172.3 172.1463 2.91 7 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
- - 3.84 3.84 0 12 0.44

Structural Alerts

There are 8 structural alerts for CHEMBL2228456. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YLYBTZIQSIBWLI-UHFFFAOYSA-N
PubChem SID: 144212613

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2228456



ACToR 112-14-1
Brenda 103199 161717 7505
ChEBI 87495
eMolecules 593046
EPA CompTox Dashboard DTXSID8044202
FDA SRS X0FN2J413S
Human Metabolome Database HMDB0038602
IBM Patent System 52E90599D2B61EFAADBED46F98C1B063
LipidMaps LMFA07010197
Mcule MCULE-8590238161
Metabolights MTBLC87495
MolPort MolPort-003-959-095
Nikkaji J1.992E
PubChem 8164
PubChem: Thomson Pharma 14843173
SureChEMBL SCHEMBL1500
ZINC ZINC000001694404

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