Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0PV4P)
DIG Name
Dimethoxane
Synonyms    Click to Show/Hide the Synonyms of This DIG
DIMETHOXANE; 828-00-2; Acetomethoxane; GIV Gard DXN; Ddoa; GIV Gard DXN-CO; G1V Gard DXN; 1,3-Dioxan-4-ol, 2,6-dimethyl-, acetate; 2,6-Dimethyl-1,3-dioxan-4-yl acetate; NCI-C56213; 6-Acetoxy-2,4-dimethyl-m-dioxane; 2,4-Dimethyl-6-m-dioxanyl acetate; UNII-S0859MSI8I; 2,6-Dimethyl-m-dioxan-4-ol acetate; 2,6-Dimethyl-m-dioxan-4-yl acetate; 2,4-Dimethyl-6-acetoxy-1,3-dioxane; 6-Acetoxy-2,4-dimethyl-1,3-dioxane; 2,6-Dimethyl-1,3-dioxan-4-ol acetate; m-Dioxan-4-ol, 2,6-dimethyl-, acetate; Acetic acid, 2,6-dimethyl-m-dioxan-4-yl ester; S0859MSI8I; CHEBI:82450; 1,3-Dioxan-4-ol, 2,6-dimethyl-, 4-acetate; Acetic acid, ester with 2,6-dimethyl-m-dioxan-4-ol; 2,6-Dimethyl-1,3-dioxan-4-olacetate; 2,6-Dimethyl-1,3-dioxan-4-ol acetate, mixture of cis and trans; DSSTox_CID_480; DSSTox_RID_75616; DSSTox_GSID_20480; Caswell No. 363; Dioxin CO; Dimethoxane, commercial grade; CAS-828-00-2; CCRIS 246; Dioxin (bactericide) (Obs.); Dioxin (bactericide); HSDB 4311; (2,6-dimethyl-1,3-dioxan-4-yl) acetate; EINECS 212-579-9; 6-Acetoxy-2,4-dimethyl-meta-dioxane; EPA Pesticide Chemical Code 001001; 2,6-Dimethyl-meta-dioxan-4-ol acetate; 2,6-Dimethyl-meta-dioxan-4-yl acetate; BRN 0128710; Acetomethoxan; AI3-51032; 2,6-Dimethyl-1,3-dioxan-4-yl acetat; PubChem19873; SCHEMBL8937; 2,6-Dimethyl-1,3-dioxan-4-yl acetat [IUPAC]; 4-19-00-00641 (Beilstein Handbook Reference); CHEMBL1484947; DTXSID6020480; 6-Acetoxy-2,4-dimethyl-m-dioxan; Tox21_202123; Tox21_300414; AKOS015913410; Dioxan-4-ol, 2,6-dimethyl-, acetate; NCGC00090862-01; NCGC00090862-02; NCGC00090862-03; NCGC00090862-04; NCGC00254247-01; NCGC00259672-01; 2,6-Dimethyl-1,3-dioxan-4-yl acetate #; FT-0701010; 2,6-Dimethyl-m-dioxan-4-yl ester acetic acid; C19402; Q26840787; 2,6-Dimethyl-1,3-dioxan-4-ol acetate, mixture of cis and trans, technical grade, 85%
DIG Function
Antimicrobial preservative
PubChem CID
13232
Formula
C8H14O4
Canonical SMILES
CC1CC(OC(O1)C)OC(=O)C
InChI
1S/C8H14O4/c1-5-4-8(11-6(2)9)12-7(3)10-5/h5,7-8H,4H2,1-3H3
InChIKey
PHMNXPYGVPEQSJ-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=13232"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 174.19 Topological Polar Surface Area 44.8
XlogP 1.1 Complexity 168
Heavy Atom Count 12 Rotatable Bond Count 2
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 4
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Cell line (CELL)
            DBT Name: Colon cancer HT-29 cells (HT-29) 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 = 332000 nM (estimated based on the structural similarity with CHEMBL179520 ) [1]
                    Structural Similarity Tanimoto coefficient = 0.794871795
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0320
References
1 The role of intracellularly released formaldehyde and butyric acid in the anticancer activity of acyloxyalkyl esters. J Med Chem. 2005 Feb 24; 48(4):1042-54.

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