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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL277346
CHEMBL277346
Compound Name OCTYL_GALLATE
ChEMBL Synonyms E311
Max Phase 0
Trade Names
Molecular Formula C15H22O5

Additional synonyms for CHEMBL277346 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
Standard InChI InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18 ...
Download InChI
Standard InChI Key NRPKURNSADTHLJ-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL277346

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
282.3 282.1467 4.11 9 86.99 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.94 - 4.33 4.19 1 20 0.36

Structural Alerts

There are 12 structural alerts for CHEMBL277346. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NRPKURNSADTHLJ-UHFFFAOYSA-N
PubChem SID: 144210592 SID: 26757543
Wikipedia Octyl_gallate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL277346



ACToR 1034-01-1
BindingDB 50240376
ChEBI 83631
eMolecules 495046
EPA CompTox Dashboard DTXSID4040713
FDA SRS 079IIA2811
Human Metabolome Database HMDB33375
IBM Patent System ECC9EA14C67A81FC6DB6BD87ABDFB17A
Mcule MCULE-8649192489
MolPort MolPort-001-789-644
Nikkaji J12.253J
PubChem 61253
PubChem: Thomson Pharma 15096298
SureChEMBL SCHEMBL36234

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