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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1173381
CHEMBL1173381
Compound Name ELCOSANOIC ACID
ChEMBL Synonyms Elcosanoic Acid
Max Phase 0
Trade Names
Molecular Formula C20H40O2

Additional synonyms for CHEMBL1173381 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCCCCCCCCCCCCC(=O)O
Standard InChI InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17 ...
Download InChI
Standard InChI Key VKOBVWXKNCXXDE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1173381

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
312.5 312.3028 8.22 18 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 - 8.85 6.26 0 22 0.26

Structural Alerts

There are 9 structural alerts for CHEMBL1173381. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VKOBVWXKNCXXDE-UHFFFAOYSA-N
Wikipedia Arachidic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1173381



ACToR 506-30-9
Brenda 8315 52533 164215 13148 165138
ChEBI 28822
eMolecules 478462
EPA CompTox Dashboard DTXSID1060134
FDA SRS PQB8MJD4RB
Human Metabolome Database HMDB0002212
IBM Patent System 813F1E2F39CF16FF6BA4C40542EB1299
KEGG Ligand C06425
LipidMaps LMFA01010020
Mcule MCULE-2888473872
Metabolights MTBLC28822
MolPort MolPort-002-534-221
Nikkaji J2.607G
NMRShiftDB 10008805
PDBe DCR
PubChem 10467
PubChem: Thomson Pharma 15272314
SureChEMBL SCHEMBL6539
ZINC ZINC000006920376

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