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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL26215
CHEMBL26215
Compound Name OCTANOL
ChEMBL Synonyms Octan-1-ol | 1-Octanol
Max Phase 0
Trade Names
Molecular Formula C8H18O

Additional synonyms for CHEMBL26215 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCO
Standard InChI InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
Standard InChI Key KBPLFHHGFOOTCA-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL26215

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
130.2 130.1358 2.34 6 20.23 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 1 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.88 2.88 0 9 0.55

Structural Alerts

There are 6 structural alerts for CHEMBL26215. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KBPLFHHGFOOTCA-UHFFFAOYSA-N
PubChem SID: 144208571 SID: 144210416 SID: 17389591 SID: 26752869 SID: 26752870 SID: 49732778
Wikipedia Octanol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL26215



ACToR 111-87-5 67700-96-3 68345-29-9
Brenda 1241 7458 4272 1228
ChEBI 16188
ChemicalBook CB4157940
DrugBank DB12452
eMolecules 478399
EPA CompTox Dashboard DTXSID7021940
FDA SRS NV1779205D
Guide to Pharmacology 4278
Human Metabolome Database HMDB0001183
IBM Patent System 59C4520D29D24DEE31F203326C7B5DC3
KEGG Ligand C00756
LipidMaps LMFA05000130
Mcule MCULE-2656577895
Metabolights MTBLC16188
MolPort MolPort-001-787-163
Nikkaji J2.459G
NMRShiftDB 10008666
PDBe OC9
PubChem 957
PubChem: Thomson Pharma 15170672
Rhea 16188
SureChEMBL SCHEMBL8822
ZINC ZINC000001532735

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