General
Preferred name
DENATONIUM
Synonyms
DENATONIUM BENZOATE ()
THS-839 ()
Denatonium (benzoate) ()
DENATONIUM ACETATE MONOHYDRATE ()
Ard-101 ()
Denatonium (benzoate salt) ()
NSC-157658 ()
Denatonium benzoate monohydrate ()
Lignocaine benzyl benzoate ()
Denatonium benzoate hydrate ()
Benzoate de denatonium ()
ECX-95BY ()
Benzoato de denatonio ()
WIN-16568 ()
Lidocaine benzyl benzoate hydrate ()
Lidocaine Benzyl Benzoate ()
Denatonium benzoate anhydrous ()
Bitrex ()
P&D ID
PD013263
CAS
3734-33-6
47324-98-1
86398-53-0
Tags
available
drug candidate
Drug Status
experimental
investigational
Max Phase
2.0
Drug indication
Obesity
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
PRICE 29
DESCRIPTION Denatonium benzoate (THS-839) is known as the most bitter compound and is commonly used as a deterrent (bittering agent) to activate different types of bitter taste receptors (TAS2Rs) with oral activity. Denatonium benzoate can enhance insulin secretion, has anti-inflammatory effects, and promotes allergy susceptibility[1] [2] [3][4].
DESCRIPTION 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). (GtoPdb)
DESCRIPTION Denatonium benzoate (THS-839) , a quaternary ammonium cation, is a compound of a salt with an inert anion like saccharide or benzoate. Its structure is involved in the local anesthetic lidocaine which difference only is the addition of a benzyl group to the amino nitrogen. (TargetMol Bioactive Compound Library)
Compound Sets
11
Cayman Chemical Bioactives
26350
ChEMBL Drugs
CHEMBL1738972
CHEMBL5314947
CHEMBL6067658
Concise Guide to Pharmacology 2023/24
12433
Drug Repurposing Hub
DrugBank
DB18588
Guide to Pharmacology
12433
MedChem Express Bioactive Compound Library
HY-B1146
NPC Screening Collection
Prestwick Chemical Library
TargetMol Bioactive Compound Library
T1098
The Spectrum Collection
External IDs
52
Properties
(calculated by RDKit )
Molecular Weight
325.23
Hydrogen Bond Acceptors
1
Hydrogen Bond Donors
1
Rotatable Bonds
7
Ring Count
2
Aromatic Ring Count
2
cLogP
4.3
TPSA
29.1
Fraction CSP3
0.38
Chiral centers
0.0
Largest ring
6.0
QED
0.76
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Target
Taste receptor
Pathway
GPCR/G protein
Source data