Summary

IMPPAT Phytochemical identifier: IMPHY006613

Phytochemical name: Ethyl nicotinate

Synonymous chemical names:
ethyl nicotinate

External chemical identifiers:
CID:69188, ChEMBL:CHEMBL2251611, ZINC:ZINC000000391815, FDASRS:NIJ3H353YH, SureChEMBL:SCHEMBL24853, MolPort-001-783-875

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Chemical structure information

SMILES:
CCOC(=O)c1cccnc1

InChI:
InChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3

InChIKey:
XBLVHTDFJBKJLG-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)ccccnc6

Functional groups:
cC(=O)OC, 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: -0.981

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Chemical structure download