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 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

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

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 67700-96-3 111-87-5 68345-29-9
ChEBI 16188
eMolecules 478399
EPA CompTox Dashboard DTXSID7021940
FDA SRS NV1779205D
Guide to Pharmacology 4278
Human Metabolome Database HMDB01183
IBM Patent System 59C4520D29D24DEE31F203326C7B5DC3
KEGG Ligand C00756
LipidMaps LMFA05000130
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