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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1879713
CHEMBL1879713
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H20O2

Additional synonyms for CHEMBL1879713 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC(CC)COC(=O)C
Standard InChI InChI=1S/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3 ...
Download InChI
Standard InChI Key WOYWLLHHWAMFCB-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1879713

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 2.77 6 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
- - 3.69 3.69 0 12 0.58

Structural Alerts

There are 3 structural alerts for CHEMBL1879713. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WOYWLLHHWAMFCB-UHFFFAOYSA-N
PubChem SID: 144209190 SID: 144213635 SID: 26757619

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1879713



ACToR 50373-28-9 103-09-3
ChEBI 87392
ChemicalBook CB2711865
eMolecules 518653
EPA CompTox Dashboard DTXSID8026694
IBM Patent System EEE20A5CEAE52909529AC49B3CC0B866
Mcule MCULE-1515060609
Metabolights MTBLC87392
MolPort MolPort-003-912-696
Nikkaji J46.181D
PubChem 7635
PubChem: Thomson Pharma 15219523
SureChEMBL SCHEMBL146937

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