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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL444525
CHEMBL444525
Compound Name UNDECANOL
ChEMBL Synonyms 1-Undecanol | Undecan-1-ol | Undecanol
Max Phase 0
Trade Names
Molecular Formula C11H24O

Additional synonyms for CHEMBL444525 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCCCCO
Standard InChI InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3
Standard InChI Key KJIOQYGWTQBHNH-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL444525

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
172.3 172.1827 4.16 9 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
- - 4.41 4.41 0 12 0.52

Structural Alerts

There are 9 structural alerts for CHEMBL444525. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KJIOQYGWTQBHNH-UHFFFAOYSA-N
PubChem SID: 144208783 SID: 144210866 SID: 26757441
Wikipedia Undecanol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL444525



ACToR 143819-62-9 112-42-5
Brenda 52177 32421
ChEBI 87499
eMolecules 533096
EPA CompTox Dashboard DTXSID0026915
FDA SRS 06MJ0P28T3
Human Metabolome Database HMDB0013113
IBM Patent System F1DE0F9B905A934369CF5B8638347AE5
LipidMaps LMFA05000144
Mcule MCULE-9897986150
Metabolights MTBLC87499
MolPort MolPort-001-788-271
Nikkaji J5.126H
PubChem 8184
PubChem: Thomson Pharma 14794040
SureChEMBL SCHEMBL20655
ZINC ZINC000001596062

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