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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2230259
CHEMBL2230259
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H21NO3

Additional synonyms for CHEMBL2230259 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCN(CCC(=O)OCC)C(=O)C
Standard InChI InChI=1S/C11H21NO3/c1-4-6-8-12(10(3)13)9-7-11(14)15-5-2/h4-9 ...
Download InChI
Standard InChI Key VZRKEAFHFMSHCD-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2230259

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
215.3 215.1521 1.59 7 46.61 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.78 1.78 0 15 0.61

Structural Alerts

There are 3 structural alerts for CHEMBL2230259. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VZRKEAFHFMSHCD-UHFFFAOYSA-N
PubChem SID: 144212089

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2230259



ACToR 52304-36-6 362607-57-6
ChEBI 81991
eMolecules 10454385
EPA CompTox Dashboard DTXSID9035753
FDA SRS 65GQA237EH
IBM Patent System 94BF94231BE112BBD5EF8C44AFEE8D8B
KEGG Ligand C18830
MolPort MolPort-005-932-296
Nikkaji J295.634I
PubChem 104150
PubChem: Thomson Pharma 14748986
SureChEMBL SCHEMBL16475
ZINC ZINC000002558693

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