Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E02ABP)
DIG Name
Chlorhexidine
Synonyms    Click to Show/Hide the Synonyms of This DIG
chlorhexidine; 55-56-1; Rotersept; Fimeil; Hexadol; Soretol; Chlorhexidin; Chlorhexidinum; Chlorohexidine; Nolvasan; Cloresidina [DCIT]; Chlorhexidin [Czech]; Chlorhexidinum [INN-Latin]; Clorhexidina [INN-Spanish]; Hibistat; 1,6-Bis(p-chlorophenyldiguanido)hexane; 1,6-Di(4'-chlorophenyldiguanido)hexane; UNII-R4KO0DY52L; 1,6-Bis(5-(p-chlorophenyl)biguandino)hexane; Exidine; Tubulicid; 1,1'-Hexamethylenebis(5-(p-chlorophenyl)biguanide); 1,1'-Hexamethylene bis(5-(p-chlorophenyl)biguanide); 2,4,11,13-Tetraazatetradecanediimidamide, N,N''-bis(4-chlorophenyl)-3,12-diimino-; Sterilon; CHEMBL790; R4KO0DY52L; MLS001332388; CHEBI:3614; Cloresidina; Clorhexidina; 56-95-1; Biguanide, 1,1'-hexamethylenebis(5-(p-chlorophenyl)-; Chlorhexidine, 98%; CAS-55-56-1; NCGC00016246-03; SMR000857146; Sterido; Savlon babycare; N',N'''''-hexane-1,6-diylbis[N-(4-chlorophenyl)(imidodicarbonimidic diamide)]; DSSTox_CID_13314; DSSTox_RID_79062; N,N'-Bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide; DSSTox_GSID_33314; Chlorhexidine [INN:BAN]; Chlorhexidine dihydrochloride; MLS001304094; (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine; 1-(4-chlorophenyl)-3-[N-[6-[[N-[N-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]hexyl]carbamimidoyl]guanidine; N-(4-chlorophenyl)-1-3-(6-{N-[3-(4-chlorophenyl)carbamimidamidomethanimidoyl]amino}hexyl)carbamimidamidomethanimidamide; CCRIS 9230; Chlorhexidine (INN); C22H30Cl2N10; HSDB 7196; Merfen-incolore (TN); SR-01000799135; Nolvasan (*Diacetate*); 1,1'-Hexamethylenebis(5-[p-chlorophenyl]biguanide); SMR000718621; EINECS 200-238-7; Lisium (*Dihydrochloride*); BRN 2826432; 1,6-Di(N-p-chlorophenyldiguanido)hexane; Dentisept [veterinary] (TN); 1,6-Bis(N5-[p-chlorophenyl]-N1-biguanido)hexane; Prestwick_53; Chlorhexidine (1); Hibidil (Salt/Mix); Hibisol (Salt/Mix); Chlorhexidine diacetate salt hydrate; Hibitane (Salt/Mix); Hibiscrub (Salt/Mix); Hibispray (Salt/Mix); NSC526936; Spectrum_000237; Savloclens (Salt/Mix); Prestwick0_000143; Prestwick1_000143; Prestwick2_000143; Prestwick3_000143; Spectrum2_000135; Spectrum3_000339; Spectrum4_000277; Spectrum5_001322; chlorhexidine diacetate salt; EC 200-238-7; SCHEMBL3984; Chlorhexidine, >=99.5%; BSPBio_000246; BSPBio_001977; KBioGR_000774; KBioSS_000717; 4-12-00-01201 (Beilstein Handbook Reference); MLS001332387; MLS002154209; DivK1c_000761; SPBio_000210; SPBio_002185; BPBio1_000272; DTXSID2033314; BDBM51937; BDBM64773; cid_9552079; KBio1_000761; KBio2_000717; KBio2_003285; KBio2_005853; KBio3_001197; 2,4,11,13-Tetraazatetradecanediimidamide, N1,N14-bis(4-chlorophenyl)-3,12-diimino-; cid_12303047; NINDS_000761; REGID_for_CID_9552079; BDBM152706; HMS1568M08; HMS2095M08; HMS2233B16; HMS3712M08; HY-B1248; Tox21_110325; Tox21_201404; Tox21_303445; BDBM50170723; s5397; SBB057564; STK089248; AKOS005394319; Tox21_110325_1; CCG-220143; CS-4958; DB00878; EBD2224760; MCULE-4644073142; 2,4,11,13-Tetraazatetradecanediimidamide, N,N'-bis(4-chlorophenyl)-3,12-diimino-; IDI1_000761; N,N''''-hexane-1,6-diylbis[N'-(4-chlorophenyl)(imidodicarbonimidic diamide)]; N,N'-Bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradeca- nediimidamide; QTL1_000020; NCGC00016246-01; NCGC00016246-02; NCGC00016246-04; NCGC00016246-05; NCGC00016246-06; NCGC00016246-07; NCGC00016246-09; NCGC00016246-13; NCGC00091025-01; NCGC00091025-02; NCGC00091025-04; NCGC00247766-01; NCGC00257242-01; NCGC00258955-01; (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylene]amino]methylene]amino]hexyl]-1-[amino-(4-chloroanilino)methylene]guanidine; AS-12648; Chlorhexidine, purum, >=99.0% (HPLC); SBI-0051301.P003; AB00053427; C06902; D07668; AB00053427-24; AB00053427-28; AB00053427_29; 009C673; Q-200828; SR-01000799135-5; 1,1''-Hexamethylene bis(5-(p-chlorophenyl)biguanide); BRD-K52256627-300-03-3; BRD-K52256627-300-05-8; SR-01000799135-10; SR-01000799135-11; Chlorhexidine, European Pharmacopoeia (EP) Reference Standard; 1,1'-(Hexane-1,6-diyl)bis[5-(4-chlorophenyl)biguanide] diacetate; Chlorhexidine, United States Pharmacopeia (USP) Reference Standard; Chlorhexidine, Pharmaceutical Secondary Standard; Certified Reference Material; N'',N''''''''''-hexane-1,6-diylbis[N-(4-chlorophenyl)(imidodicarbonimidic diamide)]; N,N''-Bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide; (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylene]amino]methylene]amino]hexyl]-1-[amino-(4-chloroanilino)methylene]guanidine;hydrochloride; (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;hydrochloride; (1E)-2-[6-[[azanyl-[(E)-[azanyl-[(4-chlorophenyl)amino]methylidene]amino]methylidene]amino]hexyl]-1-[azanyl-[(4-chlorophenyl)amino]methylidene]guanidine; (1E)-2-[6-[[azanyl-[(E)-[azanyl-[(4-chlorophenyl)amino]methylidene]amino]methylidene]amino]hexyl]-1-[azanyl-[(4-chlorophenyl)amino]methylidene]guanidine;hydrochloride; {[(4-chlorophenyl)amino]iminomethyl}{[(6-{[({[(4-chlorophenyl)amino]iminomethy l}amino)iminomethyl]amino}hexyl)amino]iminomethyl}amine; 2-[amino-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexylimino]methyl]-1-(4-chlorophenyl)guanidine; 2-[amino-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexylimino]methyl]-1-(4-chlorophenyl)guanidine;hydrochloride
DIG Function
Antimicrobial preservative
PubChem CID
9552079
Formula
C22H30Cl2N10
Canonical SMILES
C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(/N=C(/NC2=CC=C(C=C2)Cl)\\N)N)N)/N)Cl
InChI
1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
InChIKey
GHXZTYHSJHQHIJ-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=9552079"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 505.4 Topological Polar Surface Area 178
XlogP 0.1 Complexity 649
Heavy Atom Count 34 Rotatable Bond Count 13
Hydrogen Bond Donor Count 6 Hydrogen Bond Acceptor Count 2
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Oxidoreductase (ORase)
            DBT Name: Glutathione reductase (GSR) 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 = 192000 nM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID GSHR_HUMAN
      Hydrolase (HDase)
            DBT Name: Matrix metalloproteinase-2 (MMP2) 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 = 7630 nM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID MMP2_HUMAN
            DBT Name: Matrix metalloproteinase-9 (MMP9) 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 = 7630 nM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID MMP9_HUMAN
      Potential-driven transporter (PDT)
            DBT Name: Solute carrier SLC47A2 (MATE2) 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 = 500 nM (tested by experiment) [3]
                    Tested Species Homo sapiens (Human)
                    UniProt ID S47A2_HUMAN
            DBT Name: Organic cation transporter 3 (OCT3) 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 = 410 nM (tested by experiment) [3]
                    Tested Species Homo sapiens (Human)
                    UniProt ID S22A3_HUMAN
            DBT Name: Organic cation transporter 1 (OCT1) 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 = 210 nM (tested by experiment) [3]
                    Tested Species Homo sapiens (Human)
                    UniProt ID S22A1_HUMAN
            DBT Name: Organic cation transporter 2 (OCT2) 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 = 400 nM (tested by experiment) [3]
                    Tested Species Homo sapiens (Human)
                    UniProt ID S22A2_HUMAN
            DBT Name: Solute carrier SLC47A1 (MATE1) 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 = 700 nM (tested by experiment) [3]
                    Tested Species Homo sapiens (Human)
                    UniProt ID S47A1_HUMAN
References
1 Inhibitors of Trypanosoma cruzi trypanothione reductase revealed by virtual screening and parallel synthesis. J Med Chem. 2005 Jul 28; 48(15):4793-802.
2 Identification of potential and selective collagenase, gelatinase inhibitors from Crataegus pinnatifida. Bioorg Med Chem Lett. 2010 Feb 1; 20(3):991-3.
3 Discovery of potent, selective multidrug and toxin extrusion transporter 1 (MATE1, SLC47A1) inhibitors through prescription drug profiling and computational modeling. J Med Chem. 2013 Feb 14; 56(3):781-795.

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