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ChEMBL Statistics
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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

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
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

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