denatonium   Click here for help

GtoPdb Ligand ID: 12433

PDB Ligand
Compound class: Synthetic organic
Comment: Denatonium (benzoate) is the bitter-testing compound that is contained in Bitrex® (a product that is added to many household products, as a safety measure, to make them unpleasant to consume/drink).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 29.1
Molecular weight 325.47
XLogP 2.24
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C)C=CC=C2C
Isomeric SMILES CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C
InChI InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1
InChI Key ZFQMTVNLDNXRNQ-UHFFFAOYSA-O
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
Database Links Click here for help
Specialist databases
GPCRdb Ligand denatonium
Other databases
ChEBI CHEBI:95255
ChEMBL Ligand CHEMBL1738972
GtoPdb PubChem SID 479821224
PubChem CID 15488
RCSB PDB Ligand WK3
Search Google for chemical match using the InChIKey ZFQMTVNLDNXRNQ-UHFFFAOYSA-O
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UniChem Compound Search for chemical match using the InChIKey ZFQMTVNLDNXRNQ-UHFFFAOYSA-O
UniChem Connectivity Search for chemical match using the InChIKey ZFQMTVNLDNXRNQ-UHFFFAOYSA-O