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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

Structural Alerts

There are no structural alerts for CHEMBL452651

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

Compound Cross References

ChemSpider ChemSpider:WJTCGQSWYFHTAC-UHFFFAOYSA-N
Wikipedia Cyclooctane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL452651



ACToR 292-64-8
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 ZINC44308163

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