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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1552837
CHEMBL1552837
Compound Name AZORUBINE
ChEMBL Synonyms E122
Max Phase 0
Trade Names
Molecular Formula C20H12N2Na2O7S2

Additional synonyms for CHEMBL1552837 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].[Na+].Oc1c(cc(c2ccccc12)S(=O)(=O)[O-])N=Nc3ccc(c4ccccc ...
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Standard InChI InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,2 ...
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Standard InChI Key YSVBPNGJESBVRM-ZPZFBZIMSA-L

Alternate Forms of Compound in ChEMBL


CHEMBL1552837

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
458.5 458.0242 4.44 4 170.45 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 3 0 9 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.6 -1.6 -2.57 4 31 0.3

Structural Alerts

There are 12 structural alerts for CHEMBL1552837. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YSVBPNGJESBVRM-ZPZFBZIMSA-L
PubChem SID: 26757505
Wikipedia Azorubine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1552837



ACToR 3567-69-9
ChEBI 82414
eMolecules 17498111
EPA CompTox Dashboard DTXSID3021225
FDA SRS DR4641L47F
KEGG Ligand C19358
Nikkaji J3.715J
PubChem: Thomson Pharma 14908914
SureChEMBL SCHEMBL42707

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