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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL383067
CHEMBL383067
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H13NO6S

Additional synonyms for CHEMBL383067 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1N[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)S(=O)(=O)O
Standard InChI InChI=1S/C6H13NO6S/c1-2-3(8)4(9)5(10)6(7-2)14(11,12)13/h2-10 ...
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Standard InChI Key YYBFBMWRCGDISH-SXUWKVJYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL383067

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
227.2 227.0464 -2.73 1 127.09 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 5 0 7 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-1.14 7.15 -2.18 -4.99 0 14 0.31

Structural Alerts

There are 4 structural alerts for CHEMBL383067. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YYBFBMWRCGDISH-SXUWKVJYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL383067



BindingDB 50179482
PubChem 44408340
ZINC ZINC000028570151

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