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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL174821
CHEMBL174821
Compound Name E129
ChEMBL Synonyms E129
Max Phase 0
Trade Names
Molecular Formula C18H14N2Na2O8S2

Additional synonyms for CHEMBL174821 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].[Na+].COc1cc(c(C)cc1N=Nc2c(O)ccc3cc(ccc23)S(=O)(=O)[O- ...
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Standard InChI InChI=1S/C18H16N2O8S2.2Na/c1-10-7-14(16(28-2)9-17(10)30(25,2 ...
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Standard InChI Key CEZCCHQBSQPRMU-UHFFFAOYSA-L

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL174821

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
452.5 452.0348 4 5 179.67 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 3 0 10 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-1.05 - -.44 -4.94 3 30 0.38

Structural Alerts

There are 12 structural alerts for CHEMBL174821. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CEZCCHQBSQPRMU-UHFFFAOYSA-L
Wikipedia Allura_Red_AC

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL174821



PubChem 102192181

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