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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1491103
CHEMBL1491103
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H36O2

Additional synonyms for CHEMBL1491103 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O
Standard InChI InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17 ...
Download InChI
Standard InChI Key TWSWSIQAPQLDBP-DOFZRALJSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1491103

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
332.5 332.2715 7 16 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
4.76 - 8.06 5.46 0 24 0.24

Structural Alerts

There are 5 structural alerts for CHEMBL1491103. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TWSWSIQAPQLDBP-DOFZRALJSA-N
PubChem SID: 26754941 SID: 26754942

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1491103



Brenda 207337 9999 63109 207338
ChEBI 53487
eMolecules 537269
Human Metabolome Database HMDB0002226
KEGG Ligand C16527
LINCS LSM-43864
LipidMaps LMFA01030178
Metabolights MTBLC53487
MolPort MolPort-003-941-054
PubChem 5497181
PubChem: Thomson Pharma 14924417
SureChEMBL SCHEMBL19452
ZINC ZINC000004543724

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