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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL469844
CHEMBL469844
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H13NO4

Additional synonyms for CHEMBL469844 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1N[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3 ...
Download InChI
Standard InChI Key PFYHYHZGDNWFIF-KAZBKCHUSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL469844

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
163.2 163.0845 -2.97 2 92.95 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.67 8.88 -.8 -2.39 0 11 0.3

Structural Alerts

There are no structural alerts for CHEMBL469844

Compound Cross References

ChemSpider ChemSpider:PFYHYHZGDNWFIF-KAZBKCHUSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL469844



BindingDB 50241865
Brenda 48353 66264
eMolecules 36789053
EPA CompTox Dashboard DTXSID40437432
Nikkaji J1.215.054G
PubChem 10261406
PubChem: Thomson Pharma 15265215
SureChEMBL SCHEMBL2435520
ZINC ZINC000005766623

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