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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL66879
CHEMBL66879
Compound Name COUMARIC ACID
ChEMBL Synonyms P-Coumaric Acid
Max Phase 0
Trade Names
Molecular Formula C9H8O3

Additional synonyms for CHEMBL66879 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)\C=C\c1ccc(O)cc1
Standard InChI InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11 ...
Download InChI
Standard InChI Key NGSWKAQJJWESNS-ZZXKWVIFSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL66879

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
164.2 164.0473 1.69 2 57.53 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.65 - 1.01 -2 1 12 0.65

Structural Alerts

There are 4 structural alerts for CHEMBL66879. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NGSWKAQJJWESNS-ZZXKWVIFSA-N
PubChem SID: 47193719
Wikipedia P-Coumaric_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL66879



ACToR 7400-08-0 501-98-4 50940-26-6
BindingDB 4374
Brenda 44893 30921 148911 1190 97990 135268 78329 31434 74506 70749 32754 2712 1215 10529 64984 90308 94609 10745 12758 19540 121890 210664
ChEBI 32374
DrugBank DB04066
eMolecules 494417
FDA SRS IBS9D1EU3J
Guide to Pharmacology 5787
Human Metabolome Database HMDB0002035
KEGG Ligand C00811
Mcule MCULE-9551292063
Metabolights MTBLC32374
MolPort MolPort-000-860-894
Nikkaji J8.929J J6.196D
NMRShiftDB 10018811
PDBe HC4
PubChem 637542
PubChem: Drugs of the Future 56310611
PubChem: Thomson Pharma 15321780
SureChEMBL SCHEMBL39106
ZINC ZINC000000039811

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