Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000069

Phytochemical name: Nicotinic acid

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

External chemical identifiers:
CID:CID_938, ChEMBL:CHEMBL573, ChEBI:CHEBI:15940, ZINC:ZINC000000001795, FDASRS:2679MF687A, SureChEMBL:SCHEMBL16147135, MolPort-046-864-773

---

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

Link to spectral information:
MSBNK-LCSB-LU048803, MSBNK-LCSB-LU048804, MSBNK-LCSB-LU048805, MSBNK-LCSB-LU048806, MSBNK-Osaka_Univ-OUF00390, MSBNK-RIKEN-PR010189, MSBNK-RIKEN-PR100505, MSBNK-RIKEN-PR100046, MSBNK-RIKEN_ReSpect-PS007601, MSBNK-RIKEN_ReSpect-PS007602, MSBNK-RIKEN_ReSpect-PS007603, MSBNK-LCSB-LU048802, MSBNK-RIKEN-PR100045, MSBNK-LCSB-LU048801, MSBNK-Keio_Univ-KO003591, MSBNK-Keio_Univ-KO003590, MSBNK-Fiocruz-FIO00515, MSBNK-Fiocruz-FIO00516, MSBNK-Fiocruz-FIO00517, MSBNK-Fiocruz-FIO00518, MSBNK-Keio_Univ-KO001502, MSBNK-Keio_Univ-KO001503, MSBNK-Fiocruz-FIO00519, MSBNK-Keio_Univ-KO001505, MSBNK-Keio_Univ-KO001506, MSBNK-Keio_Univ-KO003587, MSBNK-Keio_Univ-KO003588, MSBNK-Keio_Univ-KO003589, MSBNK-Keio_Univ-KO001504

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccncc1

Scaffold Graph/Node level:
C1CCNCC1

Scaffold Graph level:
C1CCCCC1

---

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

---

Chemical structure download