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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL153556
CHEMBL153556
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H18O2

Additional synonyms for CHEMBL153556 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCOCC(=O)C
Standard InChI InChI=1S/C9H18O2/c1-3-4-5-6-7-11-8-9(2)10/h3-8H2,1-2H3
Standard InChI Key APOKGGYUGXMFNF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL153556

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
158.2 158.1307 2.17 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
- - 2.09 2.09 0 11 0.53

Structural Alerts

There are 5 structural alerts for CHEMBL153556. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:APOKGGYUGXMFNF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL153556



BindingDB 50409659
IBM Patent System EC54E35480D3228C495CD367981C3FD6
Nikkaji J1.319.847K
PubChem 10909836
PubChem: Thomson Pharma 15958913
SureChEMBL SCHEMBL4718238

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