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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL271663
CHEMBL271663
Compound Name PIPERONAL
ChEMBL Synonyms Benzo[D][1,3]Dioxole-5-Carbaldehyde | Piperonal
Max Phase 0
Trade Names
Molecular Formula C8H6O3

Additional synonyms for CHEMBL271663 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=Cc1ccc2OCOc2c1
Standard InChI InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2
Standard InChI Key SATCULPHIDQDRE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL271663

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
150.1 150.0317 1.36 1 35.53 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.05 1.05 1 11 0.57

Structural Alerts

There are 6 structural alerts for CHEMBL271663. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SATCULPHIDQDRE-UHFFFAOYSA-N
PubChem SID: 144207318 SID: 17388773
Wikipedia Piperonal

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL271663



ACToR 120-57-0
Brenda 18313 139697 13828
ChEBI 8240
eMolecules 531027
EPA CompTox Dashboard DTXSID7025924
FDA SRS KE109YAK00
Human Metabolome Database HMDB0032612
IBM Patent System 9218A03BA544E4482B19712239C1DABA
KEGG Ligand C10812
Mcule MCULE-9583803941
Metabolights MTBLC8240
MolPort MolPort-000-490-748
Nikkaji J2.919J
NMRShiftDB 10005744
PDBe 5XC
PubChem 8438
PubChem: Thomson Pharma 14793863
SureChEMBL SCHEMBL29318
ZINC ZINC000000001953

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