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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2269101
CHEMBL2269101
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H9NO5

Additional synonyms for CHEMBL2269101 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2N(O)C(=O)C(O)Oc2c1
Standard InChI InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2 ...
Download InChI
Standard InChI Key GDNZNIJPBQATCZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2269101

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
211.2 211.0481 0.13 1 79.23 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.59 - -.55 -.75 1 15 0.65

Structural Alerts

There are 3 structural alerts for CHEMBL2269101. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GDNZNIJPBQATCZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2269101



ACToR 15893-52-4
Brenda 167529 12156 7980 56552 167521 19208
ChEBI 18048
Human Metabolome Database HMDB0034864
IBM Patent System C4B626752E1BF37222A75D9528394B9C
KEGG Ligand C04720
Mcule MCULE-7119874886
Metabolights MTBLC18048
MolPort MolPort-006-168-220
Nikkaji J61.255C
NMRShiftDB 20147313
PubChem 2358
PubChem: Thomson Pharma 14941127
Rhea 18048
SureChEMBL SCHEMBL912624

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