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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL61245
CHEMBL61245
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H5NaO5S

Additional synonyms for CHEMBL61245 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].[O-]S(=O)(=O)C1=CC(=O)C(=O)c2ccccc12
Standard InChI InChI=1S/C10H6O5S.Na/c11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10( ...
Download InChI
Standard InChI Key UBLXEEBHYISRFM-UHFFFAOYSA-M

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL61245

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
238.2 237.9936 0.68 1 88.51 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-4.27 - -.45 -3.94 1 16 0.57

Structural Alerts

There are 10 structural alerts for CHEMBL61245. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UBLXEEBHYISRFM-UHFFFAOYSA-M

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL61245



ACToR 521-24-4
eMolecules 489572
EPA CompTox Dashboard DTXSID8060167
FDA SRS T7185HP5SH
MolPort MolPort-001-636-878
Nikkaji J6.612E
PubChem 516996
PubChem: Thomson Pharma 46499470
SureChEMBL SCHEMBL423603

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