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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1321891
CHEMBL1321891
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H10O3

Additional synonyms for CHEMBL1321891 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC\C=C\c1ccc(O)c(O)c1
Standard InChI InChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H ...
Download InChI
Standard InChI Key ZCKDCRKBURQZPT-OWOJBTEDSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1321891

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
166.2 166.063 1.21 2 60.69 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.54 - 1.03 1.02 1 12 0.58

Structural Alerts

There are 3 structural alerts for CHEMBL1321891. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZCKDCRKBURQZPT-OWOJBTEDSA-N
PubChem SID: 26749768

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1321891



Brenda 134193 6769
ChEBI 31334
Human Metabolome Database HMDB0141765
KEGG Ligand C12206
Metabolights MTBLC31334
Nikkaji J1.671.422D J1.140.570C
PubChem 5282096
PubChem: Thomson Pharma 16056779
Rhea 31334
SureChEMBL SCHEMBL197852

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