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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1800816
CHEMBL1800816
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H14O4

Additional synonyms for CHEMBL1800816 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(\C=C\CO)cc(OC)c1O
Standard InChI InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3- ...
Download InChI
Standard InChI Key LZFOPEXOUVTGJS-ONEGZZNKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1800816

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
210.2 210.0892 1.41 4 58.92 NEUTRAL


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
10.06 - 1.36 1.36 1 15 0.79

Structural Alerts

There are 1 structural alerts for CHEMBL1800816. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LZFOPEXOUVTGJS-ONEGZZNKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1800816



ACToR 537-33-7
Brenda 3670
ChEBI 64557
eMolecules 505074
EPA CompTox Dashboard DTXSID10895025
FDA SRS 8O6NO04SMV
Human Metabolome Database HMDB0013070
KEGG Ligand C02325
Metabolights MTBLC64557
Nikkaji J246.056D J304.419J
NMRShiftDB 20040790
PDBe 55B
PubChem 5280507
PubChem: Thomson Pharma 16460633
Rhea 64557
SureChEMBL SCHEMBL807443
ZINC ZINC000012418399

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