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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL191935
CHEMBL191935
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H16O2

Additional synonyms for CHEMBL191935 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCC1CCC(=O)O1
Standard InChI InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3
Standard InChI Key OALYTRUKMRCXNH-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL191935

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
156.2 156.115 2.27 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
- - 1.94 1.94 0 11 0.46

Structural Alerts

There are 2 structural alerts for CHEMBL191935. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OALYTRUKMRCXNH-UHFFFAOYSA-N
PubChem SID: 144211356 SID: 26757546

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL191935



ACToR 57084-16-9 104-61-0
BindingDB 50167995
Brenda 197674 35887 3413 8971 148308
ChemicalBook CB8157049
eMolecules 495350
EPA CompTox Dashboard DTXSID0034229
Human Metabolome Database HMDB0031531
IBM Patent System 6B54A29375C63FA56FBBD3BED72BEA0B
LipidMaps LMFA07040021
Mcule MCULE-8658118167
MolPort MolPort-000-856-082
Nikkaji J2.412K
NMRShiftDB 20200137
PubChem 7710
PubChem: Thomson Pharma 15194814
SureChEMBL SCHEMBL112484

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