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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

Structural Alerts

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

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

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
ChEBI 8240
eMolecules 531027
FDA SRS KE109YAK00
Human Metabolome Database HMDB32612
IBM Patent System 9218A03BA544E4482B19712239C1DABA
IBM Patents EP1175473B1 EP2037866A2 WO2004026863A1 EP1343466B1 US20050148479 US6960587 EP0847693B1 US6951836 USRE36493 US20100136185 EP1926530A1 EP1216962A1 WO2008142232A2 EP1900355A2 US7550419 EP1842564A1 EP2235010A1 EP1194461A1 EP1218482A1 WO2003043659A1 US20090131294 EP1965753A1 US4321255 US20070219102 EP0178524B2 US7511001 US5492636 US20100158840 WO1999006397A2 EP1928258A2 EP0546654B1 US4601847 WO2007019931A1 EP1413291A1 EP1817030A2 WO2007117628A2 US6448213 EP1962789A1 EP0312751A2 EP1528140A2 EP1842573A2 EP1239890B1 WO2006002630A1 EP1264033B1 US20060234885 US4104139 WO2004019885A2 US20100064450 EP2208725A1 WO2007006418A1 EP1123376B1 WO2000008127A1 EP0541152A2 US20090163449 EP1093358A1 US6358912 US4154696 WO2009017848A1 WO2007029929A1 US7638479 WO2001034107A1 EP1080080A1 US20060263475 WO1999019445A1 US6964860 US20040213822 US4442025 EP0808920A1 EP2170093A1 WO2010068430A2 US20060005333 US4241098 US20080200363 US5700331 US20090175958 EP1413291B1 EP1922058A1 WO2007094829A2 EP1747186B1 EP1628957B1 US20070299038 EP0902003B1 WO2006029672A1 US20050091756 EP1909598A1 EP0885290B1 US6252085 WO2000051436A1 EP0128006B1 US20080057005 EP1907638A1 EP1366050A2 WO2001000776A1 US20060280837 EP0515622B1 EP0859046B1 EP2129442A2 EP1087923A1 US20060057092 EP0948362A1
KEGG Ligand C10812
Mcule MCULE-9583803941
MolPort MolPort-000-490-748
Nikkaji J2.919J
NMRShiftDB 10005744
PubChem 8438
PubChem: Thomson Pharma 14793863
SureChEMBL SCHEMBL29318
ZINC ZINC00001953

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