Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0M9RK)
DIG Name
Potassium benzoate
Synonyms    Click to Show/Hide the Synonyms of This DIG
POTASSIUM BENZOATE; 582-25-2; Benzoic acid, potassium salt; potassium;benzoate; Benzoic acid potassium salt; UNII-763YQN2K7K; Potassium benzoate [NF]; 763YQN2K7K; MFCD00013061; Potassium benzoate (NF); Potassium salt; EINECS 209-481-3; Benzoic acid, potassium salt (1:1); benzoic acid potassium; Benzoicacidpotassiumsalt; ACMC-20ajv6; DSSTox_CID_7219; DSSTox_RID_78354; DSSTox_GSID_27219; SCHEMBL16121; CHEMBL2105241; DTXSID1027219; Tox21_202747; potassium benzene carboxylic acid salt; AKOS003052875; AKOS015915049; NCGC00260295-01; CAS-582-25-2; M843; FT-0632435; D05576; A831792; Q413611
DIG Function
Antimicrobial preservative; lubricant
PubChem CID
23661960
Formula
C7H5KO2
Canonical SMILES
C1=CC=C(C=C1)C(=O)[O-].[K+]
InChI
1S/C7H6O2.K/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1
InChIKey
XAEFZNCEHLXOMS-UHFFFAOYSA-M
   Click to Show/Hide the Molecular Data (Structure/Property) of This DIG
Structure
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3D MOL is not available 2D MOL
Physicochemical Properties Molecular Weight 160.21 Topological Polar Surface Area 40.1
XlogP N.A. Complexity 108
Heavy Atom Count 10 Rotatable Bond Count 1
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Oxidoreductase (ORase)
            DBT Name: D-amino acid oxidase (DAAO) 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 = 46900 nM (estimated based on the structural similarity with CHEMBL541 ) [1]
                    Structural Similarity Tanimoto coefficient = 0.941860465
                    Tested Species Homo sapiens (Human)
                    UniProt ID OXDA_HUMAN
      Lyase/isomerase/ligase (L/I/G)
            DBT Name: FHA-HIT-interacting protein (NAPRT) 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 Ki = 1.9 nM (estimated based on the structural similarity with CHEMBL541 ) [2]
                    Structural Similarity Tanimoto coefficient = 0.941860465
                    Tested Species Homo sapiens (Human)
                    UniProt ID PNCB_HUMAN
References
1 Identification of novel D-amino acid oxidase inhibitors by in silico screening and their functional characterization in vitro. J Med Chem. 2013 Mar 14; 56(5):1894-907.
2 WO patent application no. 2017162840A1, SENSITIZATION OF CANCER CELLS TO NAMPT INHIBITORS BY NICOTINIC ACID PHOSPHORIBOSYLTRANSFERASE NEUTRALIZATION.

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