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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL176021
CHEMBL176021
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H13NO4

Additional synonyms for CHEMBL176021 found using NCI Chemical Identifier Resolver

Compound Representations

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

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL176021

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 1 92.95 NEUTRAL


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
13.77 7.53 -1.18 -1.54 0 11 0.28

Structural Alerts

There are no structural alerts for CHEMBL176021

Compound Cross References

ChemSpider ChemSpider:LXBIFEVIBLOUGU-KCDKBNATSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL176021



BindingDB 50163439
Nikkaji J2.829.090J
PubChem 13018788
ZINC ZINC000002562358

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