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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL225303
CHEMBL225303
Compound Name SYRINGALDEHYDE
ChEMBL Synonyms Sinapaldehyde
Max Phase 0
Trade Names
Molecular Formula C9H10O4

Additional synonyms for CHEMBL225303 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(C=O)cc(OC)c1O
Standard InChI InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1 ...
Download InChI
Standard InChI Key KCDXJAYRVLXPFO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL225303

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
182.2 182.0579 1.22 3 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
7.8 - 1.3 1.16 1 13 0.71

Structural Alerts

There are 6 structural alerts for CHEMBL225303. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KCDXJAYRVLXPFO-UHFFFAOYSA-N
Wikipedia Syringaldehyde

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL225303



ACToR 134-96-3
Brenda 23426 91324 43258 4943
ChEBI 67380
ChemicalBook CB7405808
eMolecules 531762
EPA CompTox Dashboard DTXSID2059643
FDA SRS 2ZR01KTT21
IBM Patent System 78845111A23918548982832D489A8B9D
Mcule MCULE-3798898100
Metabolights MTBLC67380
MolPort MolPort-000-871-246
Nikkaji J5.601D
NMRShiftDB 20035535
PubChem 8655
PubChem: Thomson Pharma 14891864
SureChEMBL SCHEMBL150376
ZINC ZINC000000152926

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