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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1173380
CHEMBL1173380
Compound Name ERUCIC ACID
ChEMBL Synonyms Erucic Acid
Max Phase 0
Trade Names
Molecular Formula C22H42O2

Additional synonyms for CHEMBL1173380 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O
Standard InChI InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17 ...
Download InChI
Standard InChI Key DPUOLQHDNGRHBS-KTKRTIGZSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1173380

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
338.6 338.3185 8.69 19 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 - 9.46 6.87 0 24 0.19

Structural Alerts

There are 9 structural alerts for CHEMBL1173380. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DPUOLQHDNGRHBS-KTKRTIGZSA-N
PubChem SID: 144207440 SID: 29217831 SID: 72770
Wikipedia Erucic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1173380



Brenda 17290
ChEBI 28792
eMolecules 508639
EPA CompTox Dashboard DTXSID8026931
FDA SRS 075441GMF2
Human Metabolome Database HMDB0002068
KEGG Ligand C08316
LipidMaps LMFA01030089
MolPort MolPort-003-933-468
Nikkaji J10.102H
PubChem 5281116
PubChem: Thomson Pharma 16833130
SureChEMBL SCHEMBL5987
ZINC ZINC000008220981

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