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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3092389
CHEMBL3092389
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H6O3

Additional synonyms for CHEMBL3092389 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(O)c(O)c1
Standard InChI InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H
Standard InChI Key GGNQRNBDZQJCCN-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3092389

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 0.8 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
9.59 - -.16 -.17 1 9 0.36

Structural Alerts

There are 9 structural alerts for CHEMBL3092389. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GGNQRNBDZQJCCN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3092389



ACToR 533-73-3
Atlas 1,2,4-benzenetriol
Brenda 105515 3637 9183 108084 9106 3770 90370
ChEBI 16971
ChemicalBook CB8356419
eMolecules 485301
EPA CompTox Dashboard DTXSID3040930
FDA SRS 173O8B04RD
Human Metabolome Database HMDB0124831
IBM Patent System 102B9117F81D5596D6D593910014C48C
KEGG Ligand C02814
Metabolights MTBLC16971
MolPort MolPort-001-768-929
Nikkaji J6.333I
NMRShiftDB 20025926
PDBe HQN
PubChem 10787
PubChem: Thomson Pharma 15321319
Rhea 16971
SureChEMBL SCHEMBL33527
ZINC ZINC000000388437

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