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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL37537
CHEMBL37537
Compound Name PROTOCATECHUIC ACID
ChEMBL Synonyms Protacatechuic Acid
Max Phase 0
Trade Names
Molecular Formula C7H6O4

Additional synonyms for CHEMBL37537 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1ccc(O)c(O)c1
Standard InChI InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,1 ...
Download InChI
Standard InChI Key YQUVCSBJEUQKSH-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL37537

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
154.1 154.0266 0.98 1 77.76 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 4 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.45 - 1.01 -1.88 1 11 0.53

Structural Alerts

There are 2 structural alerts for CHEMBL37537. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YQUVCSBJEUQKSH-UHFFFAOYSA-N
PubChem SID: 144207365 SID: 26665736
Wikipedia Protocatechuic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL37537



ACToR 99-50-3
BindingDB 50100861
Brenda 1934 1781 736 1006
ChEBI 36062
DrugBank DB03946
eMolecules 502573
EPA CompTox Dashboard DTXSID4021212
FDA SRS 36R5QJ8L4B
Human Metabolome Database HMDB0001856
IBM Patent System 0A83AAC6BCEA7B3793534B1DBBF7D164
KEGG Ligand C00230
Mcule MCULE-8964889860
Metabolights MTBLC36062
MolPort MolPort-000-881-444
Nikkaji J11.618A
NMRShiftDB 20035559
PDBe DHB
PubChem 72
PubChem: Thomson Pharma 14747946
SureChEMBL SCHEMBL39435
ZINC ZINC000000013246

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