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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL452651
CHEMBL452651
Compound Name CYCLOOCTANE
ChEMBL Synonyms Cyclooctane
Max Phase 0
Trade Names
Molecular Formula C8H16

Additional synonyms for CHEMBL452651 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1CCCCCCC1
Standard InChI InChI=1S/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2
Standard InChI Key WJTCGQSWYFHTAC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL452651

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
112.2 112.1252 3.65 0 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.22 4.22 0 8 0.45

Structural Alerts

There are no structural alerts for CHEMBL452651

Compound Cross References

ChemSpider ChemSpider:WJTCGQSWYFHTAC-UHFFFAOYSA-N
Wikipedia Cyclooctane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL452651



ACToR 292-64-8
Brenda 57350
eMolecules 495632
EPA CompTox Dashboard DTXSID9075377
FDA SRS KKZ3KBS654
IBM Patent System 65E64E994AAEB37D9B946A0E432E7045
Mcule MCULE-2574589959
Nikkaji J31.686E
NMRShiftDB 30000703
PubChem 9266
PubChem: Thomson Pharma 15146453
SureChEMBL SCHEMBL31262
ZINC ZINC000044308163

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