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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL294018
CHEMBL294018
Compound Name PATULIN
ChEMBL Synonyms SCH-351633
Max Phase 0
Trade Names
Molecular Formula C7H6O4

Additional synonyms for CHEMBL294018 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC1OCC=C2OC(=O)C=C12
Standard InChI InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2
Standard InChI Key ZRWPUFFVAOMMNM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL294018

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
154.1 154.0266 -0.27 0 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
11.69 - -2.1 -2.1 0 11 0.49

Structural Alerts

There are 3 structural alerts for CHEMBL294018. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZRWPUFFVAOMMNM-UHFFFAOYSA-N
PubChem SID: 26749249 SID: 26753752 SID: 73831
Wikipedia Patulin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL294018



ACToR 149-29-1
BindingDB 50158841
ChEBI 74926
eMolecules 474222
EPA CompTox Dashboard DTXSID2021101
Human Metabolome Database HMDB0034299
IBM Patent System 5FE41D3453B8F158E0949C264703B9D4
KEGG Ligand C16748
Metabolights MTBLC74926
MolPort MolPort-003-665-945
Nikkaji J2.963G
PubChem 4696
PubChem: Drugs of the Future 85197632
PubChem: Thomson Pharma 14772340
SureChEMBL SCHEMBL29056

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