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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL395814
CHEMBL395814
Compound Name
ChEMBL Synonyms 5,5'-Dithiobis(2-Nitrobenzoic Acid)
Max Phase 0
Trade Names
Molecular Formula C14H8N2O8S2

Additional synonyms for CHEMBL395814 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1cc(SSc2ccc(c(c2)C(=O)O)[N+](=O)[O-])ccc1[N+](=O)[O-]
Standard InChI InChI=1S/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26 ...
Download InChI
Standard InChI Key KIUMMUBSPKGMOY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL395814

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
396.4 395.9722 3.59 7 216.83 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 2 0 10 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.57 - 3.36 -.79 2 26 0.39

Structural Alerts

There are 15 structural alerts for CHEMBL395814. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KIUMMUBSPKGMOY-UHFFFAOYSA-N
Wikipedia Ellman%27s_reagent

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL395814



ACToR 69-78-3
BindingDB 50365395
Brenda 78275 49509 554 135294 175395 55863 111953 139469 107577 135545 138901 22581 36975 49510 83465 92794 6456 93233 12785 171960 108474 6045 206311 159748
ChEBI 86228
eMolecules 507972
EPA CompTox Dashboard DTXSID5058779
FDA SRS 9BZQ3U62JX
IBM Patent System FEB51A8A38409EE1AC39A7EC2FE0E323
Mcule MCULE-3494482224
MolPort MolPort-002-461-794
NMRShiftDB 90649
PubChem 6254
PubChem: Thomson Pharma 14756794
SureChEMBL SCHEMBL26775
ZINC ZINC000002041301

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