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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL110526
CHEMBL110526
Compound Name TIRON
ChEMBL Synonyms Tiron
Max Phase 0
Trade Names
Molecular Formula C6H4Na2O8S2

Additional synonyms for CHEMBL110526 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].[Na+].Oc1cc(cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-]
Standard InChI InChI=1S/C6H6O8S2.2Na/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13 ...
Download InChI
Standard InChI Key ISWQCIVKKSOKNN-UHFFFAOYSA-L

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL110526

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
270.2 269.9504 -0.41 2 149.2 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 8 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-1.04 - -4.75 -9.42 1 16 0.42

Structural Alerts

There are 7 structural alerts for CHEMBL110526. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ISWQCIVKKSOKNN-UHFFFAOYSA-L
PubChem SID: 144212465

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL110526



ACToR 149-45-1
Brenda 97482 93231
ChEBI 9607
eMolecules 498910
EPA CompTox Dashboard DTXSID7043950
FDA SRS 4X87R5T106
KEGG Ligand C11159
MolPort MolPort-044-175-485 MolPort-002-132-045
Nikkaji J5.849A
PubChem 5111182 9001 101633791
PubChem: Thomson Pharma 14776739
SureChEMBL SCHEMBL22220

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