Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0JB3K)
DIG Name
Bronopol
Synonyms    Click to Show/Hide the Synonyms of This DIG
bronopol; 2-Bromo-2-nitro-1,3-propanediol; 52-51-7; 2-Bromo-2-nitropropane-1,3-diol; Bronosol; Bronocot; 1,3-Propanediol, 2-bromo-2-nitro-; Bronidiol; Bronopolu; Bronotak; Onyxide 500; Lexgard bronopol; 2-Nitro-2-bromo-1,3-propanediol; UNII-6PU1E16C9W; MFCD00007390; beta-Bromo-beta-nitrotrimethyleneglycol; NSC 141021; CHEBI:31306; 6PU1E16C9W; NCGC00164057-01; Bronopolum; 2-Bromo-2-nitro-1,3-propanediol, 98%; DSSTox_CID_4652; 2-Bromo-2-nitropropane-1,3-diol (Bronopol); C3H6BrNO4; DSSTox_RID_77484; DSSTox_GSID_24652; Bronopolu [Polish]; BNPD; Caswell No. 116A; Bioban; Bronopolum [INN-Latin]; Myacide AS plus; Myacide BT; CAS-52-51-7; Bronopol [INN:BAN:JAN]; Myacide Pharma BP; Canguard 409; HSDB 7195; EINECS 200-143-0; UN3241; EPA Pesticide Chemical Code 216400; BRN 1705868; AI3-61639; 2-Bromo-2-nitropropan-1,3-diol; 2-bromo-2-nitro-propane-1,3-diol; Bronopol (JAN/INN); ACMC-1ARSQ; WLN: WNXE1Q1Q; 1, 2-bromo-2-nitro-; EC 200-143-0; SCHEMBL23260; Bioban BNPD-40 (Salt/Mix); CHEMBL1408862; DTXSID8024652; SCHEMBL16556987; LVDKZNITIUWNER-UHFFFAOYSA-; 2-bromo-2nitro-1,3-propanediol; AMY8948; 2-bromo-2-nitro-1,3-propandiol; 2-Bromo-2-nitropropane-1,3-diol [UN3241] [Flammable Solid]; ALBB-031641; HY-B1217; ZINC1088216; Tox21_112079; Tox21_300126; ANW-31486; BDBM50248122; NSC141021; s4553; SBB000393; 2-bromanyl-2-nitro-propane-1,3-diol; AKOS003606838; CCG-213823; CS-4699; DB13960; MCULE-8711651659; NSC-141021; NCGC00164057-02; NCGC00164057-03; NCGC00253984-01; AS-11889; ST041068; .beta.-Bromo-.beta.-nitrotrimethyleneglycol; DB-027831; B1247; Bronopol, PESTANAL(R), analytical standard; FT-0611399; 52B517; C13034; D01577; AB01563195_01; A829125; SR-01000944249; Q-200765; Q2462902; SR-01000944249-1
DIG Function
Antimicrobial preservative
PubChem CID
2450
Formula
C3H6BrNO4
Canonical SMILES
C(C(CO)([N+](=O)[O-])Br)O
InChI
1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2
InChIKey
LVDKZNITIUWNER-UHFFFAOYSA-N
   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=2450"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 199.99 Topological Polar Surface Area 86.3
XlogP -0.6 Complexity 107
Heavy Atom Count 9 Rotatable Bond Count 2
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 4
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Primary active transporter (PAT)
            DBT Name: Multidrug resistance protein 3 (ABCC3) 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 = 133000 nM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID MRP3_HUMAN
            DBT Name: Bile salt export pump (BSEP) 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 = 133000 nM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ABCBB_HUMAN
            DBT Name: Multidrug resistance protein 4 (ABCC4) 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 = 133000 nM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID MRP4_HUMAN
            DBT Name: Multidrug resistance protein 2 (ABCC2) 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 = 133000 nM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID MRP2_HUMAN
References
1 A multifactorial approach to hepatobiliary transporter assessment enables improved therapeutic compound development. Toxicol Sci. 2013 Nov; 136(1):216-41.

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