ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL134886
CHEMBL134886
Compound Name OCTANE
ChEMBL Synonyms Octane | N-Octane
Max Phase 0
Trade Names
Molecular Formula C8H18

Additional synonyms for CHEMBL134886 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCC
Standard InChI InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
Standard InChI Key TVMXDCGIABBOFY-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL134886

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
114.2 114.1409 4.02 5 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
- - 4.78 4.78 0 8 0.47

Structural Alerts

There are 5 structural alerts for CHEMBL134886. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TVMXDCGIABBOFY-UHFFFAOYSA-N
PubChem SID: 144209650
Wikipedia Octane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL134886



ACToR 111-65-9 50985-84-7 68553-14-0
Brenda 32341 12638
ChEBI 17590
eMolecules 495707
EPA CompTox Dashboard DTXSID0026882
FDA SRS X1RV0B2FJV
Human Metabolome Database HMDB01485
IBM Patent System A7441BDAF8AD3B13A88A2BDB63A83C06
KEGG Ligand C01387
LipidMaps LMFA11000002
Mcule MCULE-3248084959
Nikkaji J10.709C
NMRShiftDB 10016354
PDBe OCT
PubChem 356
PubChem: Thomson Pharma 15146476
SureChEMBL SCHEMBL3298
ZINC ZINC000001529191

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