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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL120568
CHEMBL120568
Compound Name VANILLIC ACID
ChEMBL Synonyms Vanillic Acid
Max Phase 0
Trade Names
Molecular Formula C8H8O4

Additional synonyms for CHEMBL120568 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(ccc1O)C(=O)O
Standard InChI InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H ...
Download InChI
Standard InChI Key WKOLLVMJNQIZCI-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL120568

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
168.2 168.0423 1.2 2 66.76 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.45 - 1.3 -1.52 1 12 0.7

Structural Alerts

There are no structural alerts for CHEMBL120568

Compound Cross References

ChemSpider ChemSpider:WKOLLVMJNQIZCI-UHFFFAOYSA-N
PubChem SID: 22405517
Wikipedia Vanillic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL120568



ACToR 121-34-6
BindingDB 50337364
Brenda 9611 91494 2155 1882 16609 46979
ChEBI 30816
eMolecules 533218
EPA CompTox Dashboard DTXSID6059522
FDA SRS GM8Q3JM2Y8
Human Metabolome Database HMDB0000484
IBM Patent System 48CA8F59BB240276E3B8732B4FBB9F7E
KEGG Ligand C06672
Mcule MCULE-2667517874
Metabolights MTBLC30816
MolPort MolPort-000-871-610
Nikkaji J5.337F
NMRShiftDB 20039583
PubChem 8468
PubChem: Thomson Pharma 14748131
SureChEMBL SCHEMBL26179
ZINC ZINC000000338275

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