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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

Structural Alerts

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

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

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
BindinDB 50158841
ChEBI 74926
eMolecules 474222
Human Metabolome Database HMDB34299
IBM Patent System 5FE41D3453B8F158E0949C264703B9D4
IBM Patents WO2010124793A1 US7579183 EP0892271A1 WO2008061656A2 US20090081808 EP2120559A1 WO2009134791A2 EP1285587A1 US20010055762 EP0240067B1 US20060160109 EP0129285B1 EP1860955A1 WO2006060839A2 US4483921 US7196189 US20050100959 US4971813 EP0475160B2 US20100093534 EP0198011A1 EP2201957A1 WO2010127797A2 WO2009140735A1 EP1032264B1 US20060263410 WO2006036125A1 US20100273652 EP2134170A1 US20030039729 WO2009024422A1 EP2161259A1 WO2010107294A1 WO2010043319A1 WO2002065115A2 US4806477 US20100221245 EP0240067A2 US20040134504 WO2009156074A2 US7527765 US7776915 WO2008045955A2 WO2008148482A1 US5514505 WO2007079293A2 EP2264012A1 US4708933 EP1032264A1 US20100081679 WO2009000407A1 EP2000030A1 US6058940 WO2009083105A1 WO2004072224A2 US20060216251 WO2006123189A3 EP2048500B1 US20030203412 WO2004098291A2 WO2005100588A2 EP1969933A1 WO2008151735A2 WO2008110314A1 US20060019306 WO2009077098A2 WO2002042491A2 EP2014661A1 EP2223917A1 US20100006091 US20040103453 EP1964570A1 EP0747703A2 US20100298139 US4659663 WO2008114304A2 WO1987004795A1 US20100124583 US20080248155 EP1592705B1 US5972196 WO2010086109A1 WO2010081645A2 WO2001027305A1 US4971811 WO2010025871A1 EP0743573A3 US20100273874 US6786221 US6429203 WO2009086621A1 US6248382 EP0743573B1 WO2000028043A2 EP1854353B1 US20080305089 US20050118690 EP2252891A1 US5789188 WO1989003037A1
KEGG Ligand C16748
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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