Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0S6MC)
DIG Name
Methylchloroisothiazolinone
Synonyms    Click to Show/Hide the Synonyms of This DIG
5-Chloro-2-methyl-4-isothiazolin-3-one; 26172-55-4; Methylchloroisothiazolinone; CMIT; 5-Chloro-2-methyl-3(2H)-isothiazolone; 3(2H)-Isothiazolone, 5-chloro-2-methyl-; 5-chloro-2-methylisothiazol-3(2h)-one; 5-Chloro-2-methyl-2H-isothiazol-3-one; 5-chloro-2-methylisothiazolin-3-one; UNII-DEL7T5QRPN; 5-chloro-2-methyl-1,2-thiazol-3-one; Chloromethylisothiazolinone; 5-Chloro-2-methyl-3-isothiazolone; 5-chloro-2-methyl-4-isothiazoline-3-one; DEL7T5QRPN; 5-chloro-n-methylisothiazolin-3-one; 4-ISOTHIAZOLIN-3-ONE, 5-CHLORO-2-METHYL-; 5-chloro-2-methyl-1,2-thiazol-3(2H)-one; CHEBI:53621; 2,3-Dihydro-2-methyl-3-oxo-5-chloroisothiazole; 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); Kathon CG 5243; NCGC00181041-01; Bioace; Kathon IXE; DSSTox_CID_14286; DSSTox_RID_79138; DSSTox_GSID_34286; CAS-26172-55-4; A 33 (bactericide); HS 818 (antiseptic); EINECS 247-500-7; HS 818; BRN 1210149; n-methyl-5-chloroisothiazolone; N-Methyl-5-chloroisothiazolin-3-one; 1329611-34-8; 5-chloro-2-methyl-2h-isothiazolin-3-one; 5-chloro-2-methyl-3(2H)-isothiazolinone; T 360; SCHEMBL20686; SCHEMBL111860; CHEMBL1738962; DTXSID9034286; HSDB 8270; EBD15202; ZINC2002061; Tox21_112689; Tox21_300199; ANW-44440; MFCD00792550; AKOS006230760; CS-W022348; DB14197; GS-3223; NCGC00181041-02; NCGC00254127-01; 5-Chloro-2-methyl-3-isothiazolone-[d3]; 55965-84-9 CMIT, MIT; AM806586; 2682-20-4 MIT; 5-Chloro-2-methyl-isothiazol-3(2H)-one; AB0011549; DB-007017; FT-0620267; X5928; Q-9256; Q204121; SR-01000944864; 5-chloro-2-methyl-2,3-dihydro-1,2-thiazol-3-one; SR-01000944864-1; W-107193; UNII-15O9QS218W component DHNRXBZYEKSXIM-UHFFFAOYSA-N; 5-Chloro-2-methyl-4-isothiazolin-3-one (>14% solution in water); 5-Chloro-2-methyl-4-isothiazolin-3-one 100 microg/mL in Acetonitrile; N-Methyl-5-chloroisothiazolone (5-Chloro-2-methyl-4-isothiazolin-3-one); 5-Chloro-2-methyl-3(2H)-isothiazolone; 5-Chloro-2-methyl-Isothiazolone; Kathon WT; MCI/MI; 5-Chloro-2-methyl-4-isothiazolin-3-one, tech grade, >14% in water. CMI/MI >2.0; 5-CHLORO-2-METHYL-4-ISOTHIAZOLIN-3-ONE (ACTIVE INGREDIENT >14%, CMI/MI 2.5 - 4.0)
DIG Function
Antimicrobial preservative
PubChem CID
33344
Formula
C4H4ClNOS
Canonical SMILES
CN1C(=O)C=C(S1)Cl
InChI
1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
InChIKey
DHNRXBZYEKSXIM-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=33344"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 149.6 Topological Polar Surface Area 45.6
XlogP 0.9 Complexity 156
Heavy Atom Count 8 Rotatable Bond Count 0
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Transferase (TFase)
            DBT Name: Histone acetylase PCAF (KAT2B) 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 = 3000 nM (estimated based on the structural similarity with CHEMBL461475 ) [1]
                    Structural Similarity Tanimoto coefficient = 0.925
                    Tested Species Homo sapiens (Human)
                    UniProt ID KAT2B_HUMAN
      Cell line (CELL)
            DBT Name: Hepatoblastoma HepG2 cells (HepG2) 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 = 12000 nM (estimated based on the structural similarity with CHEMBL461475 ) [1]
                    Structural Similarity Tanimoto coefficient = 0.925
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0027
References
1 Reactivity of isothiazolones and isothiazolone-1-oxides in the inhibition of the PCAF histone acetyltransferase. Eur J Med Chem. 2009 Dec; 44(12):4855-61.

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