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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2106261
CHEMBL2106261
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H16O8

Additional synonyms for CHEMBL2106261 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)C(C1=C(O)c2ccccc2OC1=O)C3=C(O)c4ccccc4OC3=O
Standard InChI InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11 ...
Download InChI
Standard InChI Key JCLHQFUTFHUXNN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL2106261

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
408.4 408.0845 2.55 5 119.36 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.2 - 1.61 -1.47 2 30 0.57

Structural Alerts

There are 5 structural alerts for CHEMBL2106261. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JCLHQFUTFHUXNN-UHFFFAOYSA-N
PubChem SID: 170466152

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2106261



ACToR 548-00-5
BindingDB 35538
Brenda 41278
ChEBI 135659
DrugBank DB08794
DrugCentral 1091
eMolecules 32500
EPA CompTox Dashboard DTXSID3057771
FDA SRS 08KL644731
IBM Patent System 9FA641E0455FCF8C0E0EF8FF64C363D3
Mcule MCULE-8709308438
MolPort MolPort-001-785-568
Nikkaji J6.442D
PubChem 54685524
PubChem: Thomson Pharma 15475807
SureChEMBL SCHEMBL42830
ZINC ZINC000095564733

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