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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL104000
CHEMBL104000
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H13NO5S2

Additional synonyms for CHEMBL104000 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NS(=O)(=O)c1ccc(cc1)S(=O)(=O)CCCO
Standard InChI InChI=1S/C9H13NO5S2/c10-17(14,15)9-4-2-8(3-5-9)16(12,13)7-1- ...
Download InChI
Standard InChI Key OUYRCRDEKNDXJI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL104000

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
279.3 279.0235 -0.51 5 114.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.53 - -.67 -.67 1 17 0.75

Structural Alerts

There are no structural alerts for CHEMBL104000

Compound Cross References

ChemSpider ChemSpider:OUYRCRDEKNDXJI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL104000



BindingDB 50406434
EPA CompTox Dashboard DTXSID10553335
Nikkaji J459.503C
PubChem 13960359

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