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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1172909
CHEMBL1172909
Compound Name HENEICOSANOIC ACID
ChEMBL Synonyms Heneicosanoic Acid
Max Phase 0
Trade Names
Molecular Formula C21H42O2

Additional synonyms for CHEMBL1172909 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCCCCCCCCCCCCCC(=O)O
Standard InChI InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17 ...
Download InChI
Standard InChI Key CKDDRHZIAZRDBW-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1172909

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
326.6 326.3185 7.5 19 37.3 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 1 2 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.78 - 9.36 6.77 0 23 0.25

Structural Alerts

There are 9 structural alerts for CHEMBL1172909. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CKDDRHZIAZRDBW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1172909



ACToR 2363-71-5
ChEBI 39248
eMolecules 516301
EPA CompTox Dashboard DTXSID0021595
FDA SRS NRY04FUK8H
Human Metabolome Database HMDB0002345
IBM Patent System 83F95362D4A60A8220A8E2B535615C46
LipidMaps LMFA01010021
Mcule MCULE-6667030670
MolPort MolPort-003-935-581
Nikkaji J97.993G
PubChem 16898
PubChem: Thomson Pharma 14899622
SureChEMBL SCHEMBL63618
ZINC ZINC000006920377

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