Details of the Drug

General Information of Drug (ID: DMHKZX1)

Drug Name
Benzethonium
Synonyms
Benzethonii chloridum [INN-Latin]; Benzetonio cloruro [DCIT]; Formula 144; Inactisol; Phemerol; Phemersol chloride; Sanizol; Antiseptol (quarternary compound); Solamin; benzethonium; 10172-60-8; 1VU15B70BP; 498-77-1; BZT (VAN); CCRIS 4748; CHEMBL221753; Caswell No. 614B; Chlorure de benzethonium [INN-French]; Cloruro de benzetonio [INN-Spanish]; EINECS 204-479-9; HSDB 567; NCI-C61494; NSC 20200; NSC20200; UNII-1VU15B70BP; benzyl-dimethyl-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium
ATC Code
D08AJ08: Benzethonium
D08AJ: Quaternary ammonium compounds
D08A: ANTISEPTICS AND DISINFECTANTS
D08: ANTISEPTICS AND DISINFECTANTS
D: DERMATOLOGICALS
R02AA09: Benzethonium
R02AA: Antiseptics
R02A: THROAT PREPARATIONS
R02: THROAT PREPARATIONS
R: RESPIRATORY SYSTEM
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 412.6
Logarithm of the Partition Coefficient (xlogp) 6.7
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C27H42NO2+
IUPAC Name
benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium
Canonical SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2
InChI
InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1
InChIKey
SIYLLGKDQZGJHK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2335
ChEBI ID
CHEMBL94725
CAS Number
10172-60-8
UNII
1VU15B70BP
DrugBank ID
DB11125
INTEDE ID
DR0195
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 2D6 (CYP2D6) DECB0K3 CP2D6_HUMAN Substrate [1]
Mephenytoin 4-hydroxylase (CYP2C19) DEGTFWK CP2CJ_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Transport, metabolism, and in vivo population pharmacokinetics of the chloro benztropine analogs, a class of compounds extensively evaluated in animal models of drug abuse. J Pharmacol Exp Ther. 2007 Jan;320(1):344-53.