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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
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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