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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 Hydrochloride | 1-Methyl-Nicotinic Acid Anion(Trigonelline) | Trigonelline HCl | 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

Sources

  • PubChem BioAssays
  • Scientific Literature

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

Structural Alerts

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

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
Brenda 20553 42920
ChEBI 18123
eMolecules 1989362
EPA CompTox Dashboard DTXSID2026230
FDA SRS 3NQ9N60I00
Human Metabolome Database HMDB0000875
IBM Patent System 4EE712F6A4B55A28879EFA80D79B8C5E
KEGG Ligand C01004
Metabolights MTBLC18123
MolPort MolPort-002-495-927
PubChem 5570
PubChem: Drugs of the Future 12015945
PubChem: Thomson Pharma 15146681
Rhea 18123
SureChEMBL SCHEMBL195666

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