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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL72628
CHEMBL72628
Compound Name 2-PICOLINIC ACID
ChEMBL Synonyms NSC-89
Max Phase 0
Trade Names
Molecular Formula C6H5NO2

Additional synonyms for CHEMBL72628 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1ccccn1
Standard InChI InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)
Standard InChI Key SIOXPEMLGUPBBT-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL72628

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
123.1 123.032 0.78 1 50.19 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1 4.71 .24 -2.82 1 9 0.6

Structural Alerts

There are no structural alerts for CHEMBL72628

Compound Cross References

ChemSpider ChemSpider:SIOXPEMLGUPBBT-UHFFFAOYSA-N
PubChem SID: 144205835 SID: 144210151 SID: 170466822 SID: 29217751 SID: 57264398 SID: 67107
Wikipedia Picolinic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL72628



ACToR 32075-31-3 98-98-6 88161-53-9
BindingDB 50000407
Brenda 15921 43199 145260 37841 43107 43200 4859 88358 15627
ChEBI 28747
ChemicalBook CB8196640
eMolecules 504010
EPA CompTox Dashboard DTXSID7031903
FDA SRS QZV2W997JQ
Human Metabolome Database HMDB0002243
IBM Patent System AB2669C0884752E5E1FCC79E8B8F7566
KEGG Ligand C10164
Mcule MCULE-1025041475
Metabolights MTBLC28747
MolPort MolPort-000-142-269
Nikkaji J45.682I
NMRShiftDB 20198936
PDBe 6PC
PubChem 1018
PubChem: Thomson Pharma 14747589
SureChEMBL SCHEMBL35208
ZINC ZINC000000039905

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