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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL307145
CHEMBL307145
Compound Name PYROGALLOL
ChEMBL Synonyms PYROGALLOL | PYROGALLIC ACID
Max Phase 4 (Approved)
Trade Names
Molecular Formula C6H6O3

Additional synonyms for CHEMBL307145 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1cccc(O)c1O
Standard InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
Standard InChI Key WQGWDDDVZFFDIG-UHFFFAOYSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL307145

Molecule Features

CHEMBL307145 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov PYROGALLOL
The Cochrane Collaboration PYROGALLOL

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
126.1 126.0317 1.1 0 60.69 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.28 - .06 .05 1 9 0.46

Structural Alerts

There are 6 structural alerts for CHEMBL307145. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WQGWDDDVZFFDIG-UHFFFAOYSA-N
PubChem SID: 144204694 SID: 144209571 SID: 17388747
Wikipedia Pyrogallol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL307145



ACToR 87-66-1
BindingDB 50031472
Brenda 108308 6404 107826 658 125612
ChEBI 16164
eMolecules 484215
EPA CompTox Dashboard DTXSID6025983
FDA SRS 01Y4A2QXY0
Human Metabolome Database HMDB0013674
IBM Patent System 011F74B4633B2BC0318B67B08502D073
KEGG Ligand C01108
Mcule MCULE-6282052463
Metabolights MTBLC16164
MolPort MolPort-001-786-773
Nikkaji J3.903I
NMRShiftDB 10005686
PDBe PYG
PubChem 1057
PubChem: Thomson Pharma 15218931
Rhea 16164
SureChEMBL SCHEMBL3532
ZINC ZINC000000330141

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