Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0ZV3M)
DIG Name
Sodium ethylparaben
Synonyms    Click to Show/Hide the Synonyms of This DIG
35285-68-8; Sodium ethylparaben; Sodium 4-(ethoxycarbonyl)phenolate; Sodium ethyl p-hydroxybenzoate; ethylparaben sodium; sodium;4-ethoxycarbonylphenolate; Benzoic acid, 4-hydroxy-, ethyl ester, sodium salt; UNII-Z0D00IVA10; Z0D00IVA10; Sodium Ethyl Parahydroxybenzoate; Sodium 4-ethoxycarbonylphenoxide; Ethylparaben, sodium salt; EINECS 252-487-6; Ethyl p-hydroxybenzoate, sodium salt; Ethylparaben Sodium Salt; C9H9NaO3; Ethylparaben sodium (NF); 4-Hydroxybenzoic acid, ethyl ester, sodium salt; SCHEMBL475793; DTXSID0042402; ACT02627; MFCD00016475; AKOS006229160; 4-Hydroxybenzoic acid-ethyl ester sodium; O619; FT-0688110; D10929; M-2447; Q3963917; W-106682; UNII-F57SQP06GK component QYNMSPKSYXPZHG-UHFFFAOYSA-M; BENZOIC ACID, p-HYDROXY-, ETHYL ESTER, SODIUM DERIV.
DIG Function
Antimicrobial preservative
PubChem CID
23681179
Formula
C9H9NaO3
Canonical SMILES
CCOC(=O)C1=CC=C(C=C1)[O-].[Na+]
InChI
1S/C9H10O3.Na/c1-2-12-9(11)7-3-5-8(10)6-4-7;/h3-6,10H,2H2,1H3;/q;+1/p-1
InChIKey
QYNMSPKSYXPZHG-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=23681179"></iframe>
3D MOL is not available 2D MOL
Physicochemical Properties Molecular Weight 188.16 Topological Polar Surface Area 49.4
XlogP N.A. Complexity 153
Heavy Atom Count 13 Rotatable Bond Count 3
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 3
Full List of Active Pharmaceutical Ingredients (APIs) Co-administrated with This DIG
       ICD Disease Classification 08 Nervous system disease Click to Show/Hide
Acetaminophen
 API Info
Anaesthesia [ICD-11: 8E22]
 [1]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Nuclear receptor (NR)
            DBT Name: Androgen receptor (AR) 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 = 309029.54 nM (estimated based on the structural similarity with CHEMBL194014 ) [2]
                    Structural Similarity Tanimoto coefficient = 0.946428571
                    Tested Species Rattus norvegicus (Rat)
                    UniProt ID ANDR_RAT
References
1 FDA label for approved acetaminophen from the official website of the U.S. Food and Drug Administration.
2 Impact of induced fit on ligand binding to the androgen receptor: a multidimensional QSAR study to predict endocrine-disrupting effects of environmental chemicals. J Med Chem. 2005 Sep 8; 48(18):5666-74.

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