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ChEMBL Statistics
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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

Structural Alerts

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

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

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
ChEBI 87247
eMolecules 514229
FDA SRS 235I6UDD3L
Human Metabolome Database HMDB33836
IBM Patent System 37AF991C0A2CE34452A2A5E9BF2CD430
Mcule MCULE-8091178078
MolPort MolPort-001-789-638
Nikkaji J7.132C
PDBe EGR
PubChem 13250
PubChem: Thomson Pharma 15389605
SureChEMBL SCHEMBL39599
ZINC ZINC00021790

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