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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL350675
CHEMBL350675
Compound Name TRIGONELLINE
ChEMBL Synonyms Trigonelline | Trigonelline HCl | 1-Methyl-Nicotinic Acid Anion(Trigonelline)
Max Phase 0
Trade Names
Molecular Formula C7H7NO2

Additional synonyms for CHEMBL350675 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[n+]1cccc(c1)C(=O)[O-]
Standard InChI InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
Standard InChI Key WWNNZCOKKKDOPX-UHFFFAOYSA-N

Structural Alerts

There are 2 structural alerts for CHEMBL350675. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL350675

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
137.1 137.0477 -0.41 1 44.01 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.04 - -2.82 -2.22 1 10 0.49

Compound Cross References

ChemSpider ChemSpider:WWNNZCOKKKDOPX-UHFFFAOYSA-N
PubChem SID: 26749661 SID: 56463134
Wikipedia Trigonelline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL350675



ACToR 535-83-1
ChEBI 18123
eMolecules 1989362
FDA SRS 3NQ9N60I00
Human Metabolome Database HMDB00875
KEGG Ligand C01004
MolPort MolPort-002-495-927
PubChem 5570
PubChem: Drugs of the Future 12015945
PubChem: Thomson Pharma 15146681
SureChEMBL SCHEMBL195666
ZINC ZINC00001082

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