Summary

IMPPAT Phytochemical identifier: IMPHY007357

Phytochemical name: Nicotinic acid

Synonymous chemical names:
niacin, niacine, nicotinic acid, nicotinic-acid

External chemical identifiers:
CID:938, ChEMBL:CHEMBL573, ChEBI:15940, ZINC:ZINC000000001795, FDASRS:2679MF687A, SureChEMBL:SCHEMBL16147135, MolPort-046-864-773

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Chemical structure information

SMILES:
OC(=O)c1cccnc1

InChI:
InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)

InChIKey:
PVNIIMVLHYAWGP-UHFFFAOYSA-N

DeepSMILES:
OC=O)ccccnc6

Functional groups:
cC(=O)O, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccncc1

Scaffold Graph/Node level:
C1CCNCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyridines and derivatives

ClassyFire Subclass: Pyridinecarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: -0.711

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Chemical structure download