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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2228342
CHEMBL2228342
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H8O3

Additional synonyms for CHEMBL2228342 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1OC(=O)[C@H]2CC=CC[C@@H]12
Standard InChI InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2,5-6H,3-4H2 ...
Download InChI
Standard InChI Key KMOUUZVZFBCRAM-OLQVQODUSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2228342

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
152.2 152.0473 0.65 0 43.37 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.05 -.05 0 11 0.29

Structural Alerts

There are 10 structural alerts for CHEMBL2228342. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KMOUUZVZFBCRAM-OLQVQODUSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2228342



ACToR 439919-47-8
ChemicalBook CB0501956
eMolecules 481140
EPA CompTox Dashboard DTXSID80883570
FDA SRS W9Q4666NOS
IBM Patent System C8279EDB3FA3EAD4CEFEC30B3D872408
MolPort MolPort-001-781-448
Nikkaji J208.190C
PubChem 98495
PubChem: Thomson Pharma 16081051
SureChEMBL SCHEMBL169099
ZINC ZINC000008382264

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