Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0IS1Z)
DIG Name
Chlorocresol
Synonyms    Click to Show/Hide the Synonyms of This DIG
4-Chloro-3-methylphenol; Chlorocresol; 59-50-7; 4-Chloro-m-cresol; p-Chloro-m-cresol; p-Chlorocresol; Phenol, 4-chloro-3-methyl-; Parol; Ottafact; Baktol; 4-Chloro-3-cresol; Candaseptic; Baktolan; Parmetol; Peritonan; Raschit; Aptal; Rasen-Anicon; 4-Chloro-5-methylphenol; PCMC; Preventol CMK; Raschit K; p-Chlor-m-cresol; 2-Chloro-5-hydroxytoluene; 6-Chloro-3-hydroxytoluene; 3-METHYL-4-CHLOROPHENOL; 2-Chloro-hydroxytoluene; 4-Chloro-3-methyl phenol; m-Cresol, 4-chloro-; Rcra waste number U039; NSC 4166; para-Chloro-meta-cresol; CHEBI:34395; UNII-36W53O7109; MFCD00002323; 1-Chloro-2-methyl-4-hydroxybenzene; NCGC00091338-01; Chlorcresolum; Chlorkresolum; Chlorocresolo; Chlorokresolum; Perol; 36W53O7109; DSSTox_CID_1717; Chloro-3-cresol; DSSTox_RID_76291; DSSTox_GSID_21717; Parachlorometacresol; Clorocresolo [DCIT]; Clorocresol [Spanish]; Caswell No. 185A; Chlorocresolum; Chlorocresolum [Latin]; Clorocresol; Clorocresolo; 4-Chloro-3-methylphenol, 99+%; Clorocresol [INN-Spanish]; CAS-59-50-7; Chlorocresolum [INN-Latin]; CCRIS 1938; 4-chloro-meta-cresol; HSDB 5198; 4-Chloro-1-hydroxy-3-methylbenzene; EINECS 200-431-6; 4-chloro-3-methyl-phenol; RCRA waste no. U039; EPA Pesticide Chemical Code 064206; BRN 1237629; Lysochlor; Chlorocresol [USAN:INN:NF]; AI3-00075; Chlorocresol, NF; Spectrum_000130; 2p7a; 4-chlor-3-methylphenol; Chlorocresol (NF/INN); Spectrum2_000002; Spectrum4_000278; Spectrum5_000705; 4-chloro-5-methyl-phenol; WLN: QR DG C; EC 200-431-6; SCHEMBL12344; KBioGR_000776; KBioSS_000590; MLS002152924; BIDD:ER0169; DivK1c_000768; Phenol, 4-chloro-5-methyl-; SPECTRUM1500178; SPBio_000003; ZINC1124; CHEMBL1230222; DTXSID4021717; 4-Chloro-3-methylphenol, 99%; HMS502G10; KBio1_000768; KBio2_000590; KBio2_003158; KBio2_005726; EBD9810; NSC4166; NINDS_000768; HMS1920O03; HMS2091C14; HMS3652F13; HMS3885P09; Pharmakon1600-01500178; HY-B1284; NSC-4166; Tox21_111116; Tox21_201293; Tox21_300054; ANW-33283; BDBM50527069; CCG-39979; HSCI1_000352; NSC756680; s4209; SBB060654; STL268900; AKOS000120242; Tox21_111116_1; CS-4678; MCULE-7719563630; NE10170; NSC-756680; Chlorocresol (4-Chloro-3-methylphenol); IDI1_000768; NCGC00091338-02; NCGC00091338-03; NCGC00091338-04; NCGC00091338-06; NCGC00254021-01; NCGC00258845-01; 4-Chloro-3-methylphenol, technical grade; AC-14332; LS-13269; Q208; SMR001224524; SBI-0051308.P003; 4-Chloro-3-methylphenol, analytical standard; B1696; FT-0618220; ST50823834; SW219289-1; AZ0001-0105; 4-Chloro-3-methylphenol, >=98.0% (HPLC); A16444; C14331; D03468; AB00051939_02; AB00051939_03; Q302865; SR-05000002033; 4-Chloro-3-methylphenol 100 microg/mL in Methanol; Q-200453; SR-05000002033-1; BRD-K89056082-001-03-6; F0001-1543; Z955123738; 43M; 6-Chloro-3-hydroxytoluene; 2-Chloro-5-hydroxytoluene; 3-Methyl-4-chlorophenol; p-Chloro-m-cresol; 4-Chloro-m-cresol
DIG Function
Antimicrobial preservative
PubChem CID
1732
Formula
C7H7ClO
Canonical SMILES
CC1=C(C=CC(=C1)O)Cl
InChI
1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3
InChIKey
CFKMVGJGLGKFKI-UHFFFAOYSA-N
   Click to Show/Hide the Molecular Data (Structure/Property) of This DIG
Structure
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3D MOL 2D MOL
Physicochemical Properties Molecular Weight 142.58 Topological Polar Surface Area 20.2
XlogP 3.1 Complexity 94.9
Heavy Atom Count 9 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: Serotonin receptor 2B (5HT2B) 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 = 1856 nM (estimated based on the structural similarity with CHEMBL398440 ) [1]
                    Structural Similarity Tanimoto coefficient = 0.928571429
                    Tested Species Homo sapiens (Human)
                    UniProt ID 5HT2B_HUMAN
References
1 DrugMatrix in vitro pharmacology data.

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