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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1203
CHEMBL1203
Compound Name ISONICOTINIC ACID
ChEMBL Synonyms Isonicotinic acid
Max Phase 0
Trade Names
Molecular Formula C6H5NO2

Additional synonyms for CHEMBL1203 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1ccncc1
Standard InChI InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
Standard InChI Key TWBYWOBDOCUKOW-UHFFFAOYSA-N

Sources

  • Curated Drug Metabolism Pathways
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1203

Metabolites for CHEMBL1203

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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
1.95 4.58 .15 -2.95 1 9 0.6

Structural Alerts

There are no structural alerts for CHEMBL1203

Compound Cross References

ChemSpider ChemSpider:TWBYWOBDOCUKOW-UHFFFAOYSA-N
PubChem SID: 144207700
Wikipedia Isonicotinic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1203



ACToR 55-22-1
Brenda 221707 29535 145338 88359 9186 51669 20024 107145
ChEBI 6032
ChemicalBook CB1462924
eMolecules 523703
EPA CompTox Dashboard DTXSID8020757
FDA SRS Y8SYN761TQ
Human Metabolome Database HMDB0060665
IBM Patent System C3DDA57BD75AA27E27E32BED6C604918
KEGG Ligand C07446
Mcule MCULE-4582819440
Metabolights MTBLC6032
MolPort MolPort-000-894-624
Nikkaji J4.559D
NMRShiftDB 30000650
PubChem 5922
PubChem: Thomson Pharma 15140952
SureChEMBL SCHEMBL1108
ZINC ZINC000000158593

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