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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1235981
CHEMBL1235981
Compound Name
ChEMBL Synonyms (E)-2,4-Dihydroxycinnamic Acid
Max Phase 0
Trade Names
Molecular Formula C9H8O4

Additional synonyms for CHEMBL1235981 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)\C=C\c1ccc(O)cc1O
Standard InChI InChI=1S/C9H8O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5,10-11H ...
Download InChI
Standard InChI Key HGEFWFBFQKWVMY-DUXPYHPUSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1235981

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
180.2 180.0423 1.2 2 77.76 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 4 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.7 - .73 -2.55 1 13 0.6

Structural Alerts

There are 4 structural alerts for CHEMBL1235981. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HGEFWFBFQKWVMY-DUXPYHPUSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1235981



Brenda 104439 134781
DrugBank DB01704
eMolecules 528500
Human Metabolome Database HMDB0126377
Nikkaji J1.021.822E J7.024F
PDBe SN1
PubChem 446611
PubChem: Thomson Pharma 15219665
SureChEMBL SCHEMBL471946
ZINC ZINC000002043461

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