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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL290153
CHEMBL290153
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H22N2O6

Additional synonyms for CHEMBL290153 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\C=N\OCC(O)CNC(C)C.OC(=O)\C=C\C(=O)O
Standard InChI InChI=1S/C8H18N2O2.C4H4O4/c1-4-10-12-6-8(11)5-9-7(2)3;5-3(6) ...
Download InChI
Standard InChI Key BIQVHTUFNCTQQV-XPMHIUKKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL290153

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
174.2 174.1368 0.37 6 53.85 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.24 .24 -1.72 0 12 0.45

Structural Alerts

There are 6 structural alerts for CHEMBL290153. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BIQVHTUFNCTQQV-XPMHIUKKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL290153



PubChem 44285288

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