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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL13859
CHEMBL13859
Compound Name
ChEMBL Synonyms o-vanillin
Max Phase 0
Trade Names
Molecular Formula C8H8O3

Additional synonyms for CHEMBL13859 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cccc(C=O)c1O
Standard InChI InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-5,10H,1H3
Standard InChI Key JJVNINGBHGBWJH-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL13859

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
152.2 152.0473 1.21 2 46.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.18 - 1.6 1.53 1 11 0.65

Structural Alerts

There are 6 structural alerts for CHEMBL13859. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JJVNINGBHGBWJH-UHFFFAOYSA-N
Wikipedia Ortho-Vanillin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL13859



ACToR 148-53-8
BindingDB 111024
Brenda 50164 152488 123549
ChEBI 78339
eMolecules 479465
EPA CompTox Dashboard DTXSID5022011
FDA SRS 008LR748FI
IBM Patent System 310DC1F7A8D2703A93E14F0C645D3E9D
Mcule MCULE-2937408971
Metabolights MTBLC78339
MolPort MolPort-000-871-182
Nikkaji J45.622E
NMRShiftDB 10008647
PubChem 8991
PubChem: Thomson Pharma 14916146
SureChEMBL SCHEMBL16004
ZINC ZINC000000096615

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