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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL116656
CHEMBL116656
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H13IO8

Additional synonyms for CHEMBL116656 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)OI1(OC(=O)C)(OC(=O)C)OC(=O)c2ccccc12
Standard InChI InChI=1S/C13H13IO8/c1-8(15)19-14(20-9(2)16,21-10(3)17)12-7-5 ...
Download InChI
Standard InChI Key NKLCNNUWBJBICK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL116656

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
424.1 423.9655 1.95 3 105.2 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - - - 1 22 0.68

Structural Alerts

There are 7 structural alerts for CHEMBL116656. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NKLCNNUWBJBICK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL116656



ACToR 87413-09-0
BindingDB 50075026
ChemicalBook CB0776475
eMolecules 493780
EPA CompTox Dashboard DTXSID30236335
FDA SRS 336B74JK56
Mcule MCULE-1602571044
MolPort MolPort-001-760-507
Nikkaji J350.467K
PubChem 159087
PubChem: Thomson Pharma 14807173
SureChEMBL SCHEMBL62879
ZINC ZINC000004254179

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