General Information of DIG (ID: E06IXR)
DIG Name
Phenylmercuric borate
Synonyms    Click to Show/Hide the Synonyms of This DIG
Phenylmercuric borate [INN]; 8017-88-7; Phenylmercuric borate (INN); boronooxy(phenyl)mercury;phenylmercury;hydrate; D07209; Equimolecular compound of phenylmercury borate and phenylmercuric hydroxide
DIG Function
Antimicrobial preservative
PubChem CID
16684591
Formula
C12H14BHg2O4
Canonical SMILES
B(O)(O)O[Hg]C1=CC=CC=C1.C1=CC=C(C=C1)[Hg].O
InChI
1S/2C6H5.BH2O3.2Hg.H2O/c2*1-2-4-6-5-3-1;2-1(3)4;;;/h2*1-5H;2-3H;;;1H2/q;;-1;;+1;
InChIKey
RPMOSBJJKPDIGA-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=16684591"></iframe>
3D MOL is not available 2D MOL
Physicochemical Properties Molecular Weight 634.2 Topological Polar Surface Area 50.7
XlogP N.A. Complexity 157
Heavy Atom Count 19 Rotatable Bond Count 4
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 4
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Oxidoreductase (ORase)
            DBT Name: Gamma-BBH hydroxylase (BBOX1) 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 = 39000 nM (estimated based on the structural similarity with CHEMBL3122204 ) [1]
                    Structural Similarity Tanimoto coefficient = 0.844827586
                    Tested Species Homo sapiens (Human)
                    UniProt ID BODG_HUMAN
References
1 Ejection of structural zinc leads to inhibition of -butyrobetaine hydroxylase. Bioorg Med Chem Lett. 2014 Nov 1; 24(21):4954-7.

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