Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E06CZB)
DIG Name
Chloroxylenol
Synonyms    Click to Show/Hide the Synonyms of This DIG
chloroxylenol; 4-Chloro-3,5-dimethylphenol; 88-04-0; 4-Chloro-3,5-xylenol; Dettol; PCMX; Benzytol; p-Chloro-m-xylenol; 2-Chloro-m-xylenol; 4-Chloro-m-xylenol; Phenol, 4-chloro-3,5-dimethyl-; Ottasept; Desson; Espadol; Chloro-xylenol; Ottasept Extra; Husept Extra; p-Chloro-3,5-xylenol; Willenol V; 3,5-Dimethyl-4-chlorophenol; parachlorometaxylenol; Septiderm-Hydrochloride; Chloroxylenolum; Cloroxilenol; 2-Chloro-5-hydroxy-m-xylene; Dettol, liquid antiseptic; Nipacide MX; Parametaxylenol; RBA 777; 2-Chloro-5-hydroxy-1,3-dimethylbenzene; 4-Chloro-1-hydroxy-3,5-dimethylbenzene; 3,5-Xylenol, 4-chloro-; NSC 4971; UNII-0F32U78V2Q; 4-chloro-3,5-dimethyl-phenol; 4-Chloro-3, 5-xylenol; Chlorxylenolum; CHEBI:34393; NSC4971; 0F32U78V2Q; 4-Chloro-3,5-dimethylphenol;PCMX; 4-Chloro-3,5-dimethylphenol, 99%; MFCD00002324; NCGC00094614-03; Clorossilenolo; DSSTox_CID_12316; DSSTox_RID_78913; DSSTox_GSID_32316; Caswell No. 218; Clorossilenolo [DCIT]; Vionexus; CAS-88-04-0; Cloroxilenol [INN-Spanish]; Camel (pesticide); Chloroxylenolum [INN-Latin]; HSDB 7427; EINECS 201-793-8; EPA Pesticide Chemical Code 086801; BRN 1862539; Ayrtol; AI3-08632; Nipacide PX; Chloroxylenol(USAN; Chloroxylenol [USAN:USP:INN:BAN]; Chloroxylenol-[d6]; 1407521-66-7; PubChem19739; Spectrum_000138; 3, 4-chloro-; ACMC-209qqy; m-Xylenol, 4-chloro-; Para-chloro-meta-xylenol; G00014-Watson-Int; Para Chloro Meta Xylenol; Spectrum2_000136; Spectrum3_000344; Spectrum4_000281; Spectrum5_000713; Chloroxylenol (USP/INN); 4-chloro-3,5dimethylphenol; SCHEMBL34163; BSPBio_002007; KBioGR_000802; KBioSS_000598; p-Chloro-3,5-dimethylphenol; MLS000028592; BIDD:ER0218; DivK1c_000801; SPECTRUM1500182; SPBio_000212; WLN: QR DG C1 E1; 3, 5-Dimethyl-4-chlorophenol; CHEMBL398440; ZINC1132; DTXSID0032316; HMS502I03; KBio1_000801; KBio2_000598; KBio2_003166; KBio2_005734; KBio3_001227; NINDS_000801; HMS1920K19; HMS2091C22; HMS2233N06; HMS3369I18; Para Chloro Meta Xylenol (PCMX); Pharmakon1600-01500182; 4-Chloro-3,5-dimethylphenol purum; HY-B1414; NSC-4971; Name: 4-Chloro-3,5-dimethylphenol; Tox21_111305; Tox21_302047; AC-265; ANW-38936; CCG-38943; NSC756683; s4518; STL183324; AKOS009159132; Tox21_111305_1; CS-4912; DB11121; MCULE-8065730786; NE10171; NSC-756683; IDI1_000801; NCGC00094614-01; NCGC00094614-02; NCGC00094614-04; NCGC00094614-06; NCGC00255257-01; AK-36681; H323; LS-13415; SMR000059157; 4-Chloro-3,5-xylenol;p-Chloro-m-xylenol; SBI-0051310.P003; DB-028803; FT-0618059; ST50824606; A16004; C14715; D03473; AB00051942_07; Q426460; SR-01000778359; SR-01000778359-2; 4-Chloro-3,5-dimethylphenol, purum, >=98.0% (T); BRD-K17223896-001-02-7; BRD-K17223896-001-06-8; F0001-2183; Z1235963354; Chloroxylenol, British Pharmacopoeia (BP) Reference Standard; Chloroxylenol, United States Pharmacopeia (USP) Reference Standard; Chloroxylenol, Pharmaceutical Secondary Standard; Certified Reference Material
DIG Function
Antimicrobial preservative
PubChem CID
2723
Formula
C8H9ClO
Canonical SMILES
CC1=CC(=CC(=C1Cl)C)O
InChI
1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3
InChIKey
OSDLLIBGSJNGJE-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=2723"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 156.61 Topological Polar Surface Area 20.2
XlogP 2 Complexity 104
Heavy Atom Count 10 Rotatable Bond Count 0
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 1
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      G-protein coupled receptor (GPCR)
            DBT Name: Muscarinic receptor M1 (ACM1) 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 = 9.9 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ACM1_HUMAN
            DBT Name: Alpha-1A adrenoceptor (ADA1A) 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 = 14.2 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ADA1A_HUMAN
            DBT Name: Thromboxane A2 receptor (TBXA2R) 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 = 28 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID TA2R_HUMAN
      Oxidoreductase (ORase)
            DBT Name: Prostaglandin G/H synthase 2 (COX-2) 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 > 3 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID PGH2_HUMAN
      Primary active transporter (PAT)
            DBT Name: Bile salt export pump (BSEP) 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 = 129900 nM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ABCBB_HUMAN
      Potential-driven transporter (PDT)
            DBT Name: Monoamine transporter VAT2 (VMAT2) 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 = 0.79 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID VMAT2_HUMAN
References
1 The activities of drug inactive ingredients on biological targets. Science. 2020 Jul 24;369(6502):403-413.
2 Mitigating the inhibition of human bile salt export pump by drugs: opportunities provided by physicochemical property modulation, in silico modeling, and structural modification. Drug Metab Dispos. 2012 Dec; 40(12):2332-41.

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