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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL225067
CHEMBL225067
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H12O4

Additional synonyms for CHEMBL225067 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(\C=C\C=O)cc(OC)c1O
Standard InChI InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3- ...
Download InChI
Standard InChI Key CDICDSOGTRCHMG-ONEGZZNKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL225067

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
208.2 208.0736 1.67 4 55.76 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.67 - 1.69 1.68 1 15 0.6

Structural Alerts

There are 10 structural alerts for CHEMBL225067. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CDICDSOGTRCHMG-ONEGZZNKSA-N
Wikipedia Sinapaldehyde

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL225067



ACToR 4206-58-0
Brenda 104764 49418 126826 95015 5313 5214
ChEBI 27949
eMolecules 503210
KEGG Ligand C05610
Metabolights MTBLC27949
MolPort MolPort-001-741-244
Nikkaji J485.734H J329.696B
PDBe SNY
PubChem 5280802
PubChem: Thomson Pharma 14969191
Rhea 27949
SureChEMBL SCHEMBL197270
ZINC ZINC000001530242

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