Services
Research
Training
Industry
About us
ChEBI
Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
Advanced
Home
Advanced Search
Browse
Documentation
Download
Tools
About ChEBI
Submit
Contact us
DiNA
Statistics
Entity of the Month
Periodic Table
Ontology
Train online
User Manual
Annotation Manual
Developer Manual
FAQ's
BiNChE
libChEBI
Web Services
ChEBI
> Main
CHEBI:31268 - benzyl nicotinate
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
benzyl nicotinate
ChEBI ID
CHEBI:31268
Definition
A benzyl ester resulting from the formal condensation of the carboxy group of nicotinic acid with benzyl alcohol. It has been used as a rubefacient.
Stars
This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download
Molfile
XML
SDF
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
Formula
C13H11NO2
Net Charge
0
Average Mass
213.232
Monoisotopic Mass
213.07898
InChI
InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKey
KVYGGMBOZFWZBQ-UHFFFAOYSA-N
SMILES
C=1C=C(C=NC1)C(OCC2=CC=CC=C2)=O
Roles Classification
Application
(s):
vasodilator agent
A drug used to cause dilation of the blood vessels.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
benzyl nicotinate (
CHEBI:31268
)
has functional parent
nicotinic acid (
CHEBI:15940
)
benzyl nicotinate (
CHEBI:31268
)
has role
vasodilator agent (
CHEBI:35620
)
benzyl nicotinate (
CHEBI:31268
)
is a
benzyl ester (
CHEBI:90628
)
IUPAC Name
benzyl nicotinate
Synonyms
Sources
3-pyridinecarboxylic acid phenylmethyl ester
ChemIDplus
benzyl pyridine-3-carboxylate
ChemIDplus
nicotinic acid benzyl ester
ChemIDplus
phenylmethyl 3-pyridinecarboxylate
ChemIDplus
Brand Names
Sources
Pycaril
ChemIDplus
Pykaryl
ChemIDplus
Rubriment
ChemIDplus
Manual Xrefs
Databases
0OM
PDBeChem
3379
DrugCentral
C12865
KEGG COMPOUND
D01419
KEGG DRUG
GB817103
Patent
WO2007044902
Patent
View more database links
Registry Numbers
Types
Sources
159169
Reaxys Registry Number
Reaxys
94-44-0
CAS Registry Number
ChemIDplus
Citations
Types
Sources
16526902
PubMed citation
Europe PMC
16967307
PubMed citation
Europe PMC
18472233
PubMed citation
Europe PMC
20582189
PubMed citation
Europe PMC
21445772
PubMed citation
Europe PMC
24786192
PubMed citation
Europe PMC
25741402
PubMed citation
Europe PMC
26333062
PubMed citation
Europe PMC
7389748
PubMed citation
Europe PMC
Last Modified
22 February 2017