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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL453196
CHEMBL453196
Compound Name ETHYLGALLATE
ChEMBL Synonyms E313
Max Phase 0
Trade Names
Molecular Formula C9H10O5

Additional synonyms for CHEMBL453196 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)c1cc(O)c(O)c(O)c1
Standard InChI InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10 ...
Download InChI
Standard InChI Key VFPFQHQNJCMNBZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL453196

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
198.2 198.0528 1.31 3 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
8.04 - 1.27 1.15 1 14 0.5

Structural Alerts

There are 6 structural alerts for CHEMBL453196. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VFPFQHQNJCMNBZ-UHFFFAOYSA-N
Wikipedia Ethyl_gallate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL453196



ACToR 831-61-8 52441-13-1
BindingDB 50244948
Brenda 161233 11000
ChEBI 87247
eMolecules 514229
EPA CompTox Dashboard DTXSID2061195
FDA SRS 235I6UDD3L
Human Metabolome Database HMDB0033836
IBM Patent System 37AF991C0A2CE34452A2A5E9BF2CD430
Mcule MCULE-8091178078
Metabolights MTBLC87247
MolPort MolPort-001-789-638
Nikkaji J7.132C
PDBe EGR
PubChem 13250
PubChem: Thomson Pharma 15389605
SureChEMBL SCHEMBL39599
ZINC ZINC000000021790

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