Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E00PPG)
DIG Name
Benzododecinium bromide
Synonyms    Click to Show/Hide the Synonyms of This DIG
Benzyldodecyldimethylammonium bromide; Benzalkonium bromide; 7281-04-1; Benzododecinium bromide; Sterinol; N-Benzyl-N,N-dimethyldodecan-1-aminium bromide; Bacfor BL; Benzyldimethyldodecylammonium bromide; Sinnoquat BL 95; Benzenemethanaminium, N-dodecyl-N,N-dimethyl-, bromide; Dodecyl dimethyl benzyl ammonium bromide; 8043-47-8; benzyl-dodecyl-dimethylazanium;bromide; Dimethyl laurylbenzene ammonium bromide; N-Dodecyl-N,N-dimethylbenzenemethanaminium bromide; UNII-IRY12B2TQ6; IRY12B2TQ6; Ajatin; MFCD00011768; DSSTox_CID_28624; DSSTox_RID_82894; DSSTox_GSID_48698; Lauralkonium bromide; Sinnoquat BL 80; Benzenemethanaminium, N-dodecyl-N,N-dimethyl-, bromide (1:1); CAS-7281-04-1; Ammonyl BR 1244; Benzododecinium bromatum; Caswell No. 416B; NCGC00164245-02; EINECS 230-698-4; EPA Pesticide Chemical Code 069123; Ammonium, benzyldodecyldimethyl-, bromide; Bromek dwumetylolaurylobenzyloamoniowy [Polish]; Benzalkonium bromide (C12); SCHEMBL119589; CHEMBL2355417; DTXSID4048698; CHEBI:167207; dimethyldodecylbenzylammonium bromide; Tox21_113091; benzyl-dodecyldimethylammonium bromide; Bromek dwumetylolaurylobenzyloamoniowy; AKOS015891185; Tox21_113091_1; NCGC00164245-03; I017; DB-056433; B3748; FT-0733931; N-Benzyl-N,N-dimethyldodecan-1-amonium bromide; N-Benzyl-N,N-dimethyldodecan-1-ammonium bromide; Q-200699; Q4890794; Benzalkonium bromide Dimethyl benzyl lauryl ammonium bromide; UNII-151T1GQ42D component KHSLHYAUZSPBIU-UHFFFAOYSA-M
DIG Function
Antimicrobial preservative
PubChem CID
23705
Formula
C21H38BrN
Canonical SMILES
CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Br-]
InChI
1S/C21H38N.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1
InChIKey
KHSLHYAUZSPBIU-UHFFFAOYSA-M
   Click to Show/Hide the Molecular Data (Structure/Property) of This DIG
Structure
<iframe style="width: 300px; height: 300px;" frameborder="0" src="https://embed.molview.org/v1/?mode=balls&cid=23705"></iframe>
3D MOL is not available 2D MOL
Physicochemical Properties Molecular Weight 384.4 Topological Polar Surface Area 0
XlogP N.A. Complexity 240
Heavy Atom Count 23 Rotatable Bond Count 13
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 1
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Cell line (CELL)
            DBT Name: Kidney HEK293 cells (HEK293) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 1 ug.mL-1 (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0045
            DBT Name: Cervical cancer HeLa cells (HeLa) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 3.98 ug.mL-1 (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0030
            DBT Name: Umbilical vein endothelial cells (HUVEC) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 7500 nM (estimated based on the structural similarity with CHEMBL2414246 ) [2]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_2959
            DBT Name: Breast cancer MCF7 cells (MCF7) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 1000 nM (estimated based on the structural similarity with CHEMBL2414246 ) [2]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0031
References
1 Discovery of novel quaternary ammonium compounds based on quinuclidine-3-ol as new potential antimicrobial candidates. Eur J Med Chem. 2019 Feb 1; 163:626-635.
2 Synthesis, self-aggregation and biological properties of alkylphosphocholine and alkylphosphohomocholine derivatives of cetyltrimethylammonium bromide, cetylpyridinium bromide, benzalkonium bromide (C16) and benzethonium chloride. Eur J Med Chem. 2013 Aug; 66:46-55.

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