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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1414
CHEMBL1414
Compound Name SYRINGIC ACID
ChEMBL Synonyms Syringic Acid
Max Phase 0
Trade Names
Molecular Formula C9H10O5

Additional synonyms for CHEMBL1414 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(cc(OC)c1O)C(=O)O
Standard InChI InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10 ...
Download InChI
Standard InChI Key JMSVCTWVEWCHDZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1414

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
198.2 198.0528 1.18 3 75.99 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.33 - 1.28 -1.6 1 14 0.76

Structural Alerts

There are no structural alerts for CHEMBL1414

Compound Cross References

ChemSpider ChemSpider:JMSVCTWVEWCHDZ-UHFFFAOYSA-N
Wikipedia Syringic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1414



ACToR 530-57-4
BindingDB 50187132
Brenda 99878 2585 127324 41406
ChEBI 68329
eMolecules 531768
EPA CompTox Dashboard DTXSID0060191
FDA SRS E390O181H5
Human Metabolome Database HMDB0002085
IBM Patent System BC59D0F5C258A9304E76CC68C73297FE
KEGG Ligand C10833
LINCS LSM-19009
Mcule MCULE-6314465100
Metabolights MTBLC68329
MolPort MolPort-000-555-503
Nikkaji J11.712I
NMRShiftDB 20040774
PubChem 10742
PubChem: Thomson Pharma 15219968
SureChEMBL SCHEMBL42751
ZINC ZINC000000156386

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