ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL126311
CHEMBL126311
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H17NO4

Additional synonyms for CHEMBL126311 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(CC(C)N)c(OC)c2OCOc12
Standard InChI InChI=1S/C12H17NO4/c1-7(13)4-8-5-9(14-2)11-12(10(8)15-3)17-6 ...
Download InChI
Standard InChI Key GRGRGLVMGTVCNZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL126311

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
239.3 239.1158 1.37 4 62.94 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.44 .58 -1.43 1 17 0.86

Structural Alerts

There are 1 structural alerts for CHEMBL126311. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GRGRGLVMGTVCNZ-UHFFFAOYSA-N
Wikipedia DMMDA

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL126311



EPA CompTox Dashboard DTXSID40658367
IBM Patent System BD2B2901E689B196D1D1661ED044B6F3
Nikkaji J273.482F
PubChem 44349928
SureChEMBL SCHEMBL2563162

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