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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1173474
CHEMBL1173474
Compound Name BEHENIC ACID
ChEMBL Synonyms Docosanoic Acid | Behenic Acid
Max Phase 0
Trade Names
Molecular Formula C22H44O2

Additional synonyms for CHEMBL1173474 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCCCCCCCCCCCCCCC(=O)O
Standard InChI InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17 ...
Download InChI
Standard InChI Key UKMSUNONTOPOIO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1173474

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
340.6 340.3341 9.13 20 37.29 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 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 - 9.87 7.28 0 24 0.22

Structural Alerts

There are 9 structural alerts for CHEMBL1173474. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UKMSUNONTOPOIO-UHFFFAOYSA-N
Wikipedia Behenic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1173474



ACToR 112-85-6
Brenda 195432 9426
ChEBI 28941
DrugCentral 3855
eMolecules 479405
EPA CompTox Dashboard DTXSID3026930
FDA SRS H390488X0A
Human Metabolome Database HMDB0000944
IBM Patent System 014FD95911DAA9E0C54499C7455B8FBA
KEGG Ligand C08281
LINCS LSM-45755
LipidMaps LMFA01010022
Mcule MCULE-1752034684
Metabolights MTBLC28941
MolPort MolPort-000-715-762
Nikkaji J2.461I
PubChem 8215
PubChem: Thomson Pharma 15026051
SureChEMBL SCHEMBL6579
ZINC ZINC000006920378

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