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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL222021
CHEMBL222021
Compound Name PROTOCATECHUALDEHYDE
ChEMBL Synonyms Protocatechualdehyde | 3,4-Dihydroxybenzaldehyde
Max Phase 0
Trade Names
Molecular Formula C7H6O3

Additional synonyms for CHEMBL222021 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(C=O)cc1O
Standard InChI InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
Standard InChI Key IBGBGRVKPALMCQ-UHFFFAOYSA-N

Structural Alerts

There are 8 structural alerts for CHEMBL222021. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL222021

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
138.1 138.0317 1.11 1 57.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.61 - .93 .72 1 10 0.45

Compound Cross References

ChemSpider ChemSpider:IBGBGRVKPALMCQ-UHFFFAOYSA-N
PubChem SID: 56422369 SID: 8139931
Wikipedia Protocatechuic_aldehyde

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL222021



ACToR 139-85-5
Atlas Protocatechuic aldehyde
ChEBI 50205
eMolecules 502521
FDA SRS 4PVP2HCH4T
Human Metabolome Database HMDB59965
IBM Patent System C9324583C749F7B10950F3F69A1142DF
KEGG Ligand C16700
Mcule MCULE-8201140117
MolPort MolPort-000-672-422
Nikkaji J5.647B
NMRShiftDB 20112325
PubChem 8768
PubChem: Thomson Pharma 15321446
SureChEMBL SCHEMBL36350
ZINC ZINC00013245

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