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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL452173
CHEMBL452173
Compound Name PARA-METHOXY CINNAMALDEHYDE
ChEMBL Synonyms Para-Methoxy Cinnamaldehyde
Max Phase 0
Trade Names
Molecular Formula C10H10O2

Additional synonyms for CHEMBL452173 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(\C=C\C=O)cc1
Standard InChI InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b ...
Download InChI
Standard InChI Key AXCXHFKZHDEKTP-NSCUHMNNSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL452173

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
162.2 162.0681 1.91 3 26.3 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.95 1.95 1 12 0.5

Structural Alerts

There are 10 structural alerts for CHEMBL452173. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AXCXHFKZHDEKTP-NSCUHMNNSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL452173



ACToR 24680-50-0 1963-36-6
Brenda 43453
eMolecules 595863
EPA CompTox Dashboard DTXSID1044308
FDA SRS 54098389BL
Human Metabolome Database HMDB0032611
KEGG Ligand C10475
MolPort MolPort-001-787-544
Nikkaji J199.786F J185.780K
NMRShiftDB 10024787
PubChem 641294
PubChem: Thomson Pharma 14772457
SureChEMBL SCHEMBL514958
ZINC ZINC000001531852

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