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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

Structural Alerts

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

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

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
BindinDB 50365395
eMolecules 507972
FDA SRS 9BZQ3U62JX
IBM Patent System FEB51A8A38409EE1AC39A7EC2FE0E323
IBM Patents US6884773 WO2010121288A1 US20030092664 US20020086301 US7285383 EP0791011B1 US6555535 WO2006124712A2 US6558275 US5632993 EP0471298A1 US6190659 US20050214848 EP1395554A1 US6890998 US20020081621 US4390525 US20030130303 US20100297115 US7700111 EP0348958A2 US20090324605 US20050238637 US20030165518 EP0584285B1 US7033746 US5821337 US20030044872 WO2005099769A2 WO1998051337A2 US5646255 EP1551225A2 US4520110 US20020004601 US20090197316 US7786355 US6251687 US20100303816 US20040044000 US20020034740 WO2007039507A2 US6479282 US6436954 WO2010031551A2 WO2000078791A2 US5464754 WO2007086923A2 US20070191281 EP0332985B1 US6521669 EP1499641A1 US6638740 WO2009023270A2 US20010010904 WO2004089280A2 US20030017156 EP2249826A1 US20050246798 EP0821671A1 US20050119172 US20100272734 US7528125 US20020115134 WO2005103081A2 US20050026227 US4468466 EP0283563B1 US6719971 EP1152759A2 WO2009117531A1 WO2003103389A2 US4730050 US6132729 US7135185 US5665777 WO2002049442A1 EP1339373B1 US7247301 US20060134141 US20070227907 EP2185701A2 WO1998044160A1 US6471956 EP0219286B1 WO2009132153A2 WO1998045318A1 US4652530 EP0950059A1 EP1996720A2 EP1013285A2 EP1184359A1 US20080267981 US5171885 WO2003007889A2 US20040204344 EP0810435A2 WO1998004589A2 US7655757 WO2001025492A1 US20070036783
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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