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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1256396
CHEMBL1256396
Compound Name
ChEMBL Synonyms (+/-)-Vanillylmandelic Acid
Max Phase 0
Trade Names
Molecular Formula C9H10O5

Additional synonyms for CHEMBL1256396 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(ccc1O)C(O)C(=O)O
Standard InChI InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8, ...
Download InChI
Standard InChI Key CGQCWMIAEPEHNQ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1256396

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
198.2 198.0528 0.52 3 86.99 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.42 - -.21 -3.89 1 14 0.66

Structural Alerts

There are no structural alerts for CHEMBL1256396

Compound Cross References

ChemSpider ChemSpider:CGQCWMIAEPEHNQ-UHFFFAOYSA-N
PubChem SID: 50106406 SID: 57264295 SID: 90341197

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1256396



ACToR 55-10-7 2394-20-9
Brenda 104992 105002 30503 103929
ChEBI 20106
eMolecules 520762
Guide to Pharmacology 6645
Human Metabolome Database HMDB0133489
IBM Patent System 6072388EE170E8FD6CE3809BE2333A31
KEGG Ligand C05584
Mcule MCULE-9059916420
Metabolights MTBLC20106
MolPort MolPort-001-793-004
Nikkaji J27.583B
NMRShiftDB 20040360
PubChem 1245
PubChem: Thomson Pharma 14773050
SureChEMBL SCHEMBL134326

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