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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1172578
CHEMBL1172578
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H15ClN2O3

Additional synonyms for CHEMBL1172578 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.C[C@@H]1NN[C@@H](CO)[C@H](O)[C@@H]1O
Standard InChI InChI=1S/C6H14N2O3.ClH/c1-3-5(10)6(11)4(2-9)8-7-3;/h3-11H,2H ...
Download InChI
Standard InChI Key XKKYKSUELVHSJA-NHYSEZIISA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1172578

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
162.2 162.1004 -2.43 1 84.75 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
13.82 7.28 -2.42 -2.83 0 11 0.3

Structural Alerts

There are 3 structural alerts for CHEMBL1172578. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XKKYKSUELVHSJA-NHYSEZIISA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1172578



PubChem 46834017
PubChem: Thomson Pharma 99211923

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