ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL26215
CHEMBL26215
Compound Name OCTANOL
ChEMBL Synonyms 1-Octanol | Octan-1-ol
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

Structural Alerts

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

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 2.8 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

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 67700-96-3 111-87-5 68345-29-9
ChEBI 16188
eMolecules 478399
FDA SRS NV1779205D
Guide to Pharmacology 4278
Human Metabolome Database HMDB01183
IBM Patent System 59C4520D29D24DEE31F203326C7B5DC3
KEGG Ligand C00756
Mcule MCULE-2656577895
MolPort MolPort-001-787-163
Nikkaji J2.459G
NMRShiftDB 10008666
PDBe OC9
PubChem 957
PubChem: Thomson Pharma 15170672
SureChEMBL SCHEMBL8822
ZINC ZINC01532735

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