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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL275563
CHEMBL275563
Compound Name ISOVANILLIN
ChEMBL Synonyms Isovanillin
Max Phase 0
Trade Names
Molecular Formula C8H8O3

Additional synonyms for CHEMBL275563 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(C=O)cc1O
Standard InChI InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3
Standard InChI Key JVTZFYYHCGSXJV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL275563

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 1.33 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
9.25 - 1.25 1.24 1 11 0.65

Structural Alerts

There are 6 structural alerts for CHEMBL275563. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JVTZFYYHCGSXJV-UHFFFAOYSA-N
PubChem SID: 144210056 SID: 22405529
Wikipedia Isovanillin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL275563



ACToR 621-59-0
BindingDB 50240367
Brenda 105011 19772 16096 9038 137221
eMolecules 481778
EPA CompTox Dashboard DTXSID7049423
FDA SRS 4A9N90H9X6
IBM Patent System 50566B7CAB4CD824545E06AF4FE53E85
Mcule MCULE-7646011311
MolPort MolPort-000-146-016
Nikkaji J57.879G
NMRShiftDB 10022057
PubChem 12127
PubChem: Thomson Pharma 15170913
SureChEMBL SCHEMBL70256
ZINC ZINC000000164617

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