Natural Product: ENC000117

NPs Basic Information

Download MOL File
Name
Triclosan
Molecular Formula C12H7Cl3O2
IUPAC Name*
5-chloro-2-(2,4-dichlorophenoxy)phenol
SMILES
C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
InChIKey
XEFQLINVKFYRCS-UHFFFAOYSA-N
Synonyms
triclosan; 3380-34-5; 5-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOL; Irgasan; 2,4,4'-Trichloro-2'-hydroxydiphenyl ether; Cloxifenolum; Triclosanum; Irgasan DP300; Phenol, 5-chloro-2-(2,4-dichlorophenoxy)-; Stri-Dex Cleansing Bar; CH 3565; 5-Chloro-2-(2,4-dichloro-phenoxy)-phenol; 2,4,4'-Trichloro-2'-hydroxy diphenyl ether; CHEBI:164200; Ether, 2'-hydroxy-2,4,4'-trichlorodiphenyl; Phenyl ether, 2'-hydroxy-2,4,4'-trichloro-; CHEMBL849; NSC-759151; CH-3565; 4NM5039Y5X; DNDI1246774; Triclosan 10 microg/mL in Cyclohexane; TCL; NCGC00159417-02; NCGC00159417-05; NCGC00159417-06; Stri-Dex Face Wash; Aquasept; Sapoderm; Lexol 300; DSSTox_CID_12498; DSSTox_RID_78958; DSSTox_GSID_32498; Triclosanum [INN-Latin]; DP-300; Caswell No. 186A; Cloxifenol; SMR000471847; CAS-3380-34-5; HSDB 7194; Triclosan (USP/INN); SR-01000762974; EINECS 222-182-2; EPA Pesticide Chemical Code 054901; BRN 2057142; Sterzac; Stri-Dex cleansing bar (TN); UNII-4NM5039Y5X; CCRIS 9253; Triclosan USP; 1nhg; Triclosan [USAN:USP:INN:BAN]; Triclosan; Irgasan; MFCD00800992; Irgasan DP 30; TCCP; Neostrata Antibacterial Facial Cleanser; 3p9t; 4w9n; TRICLOSAN [INN]; TRICLOSAN [MI]; TRICLOSAN [HSDB]; TRICLOSAN [INCI]; TRICLOSAN [USAN]; TRICLOSAN [VANDF]; Epitope ID:119683; TRICLOSAN [MART.]; SCHEMBL3269; TRICLOSAN [USP-RS]; TRICLOSAN [WHO-DD]; MLS001066347; MLS001074876; MLS001335937; MLS001335938; BDBM8726; ZINC2216; TRICLOSAN [ORANGE BOOK]; DTXSID5032498; TRICLOSAN [USP MONOGRAPH]; HMS2093L17; HMS2270M06; HMS3259K19; HMS3715H11; HMS3872N03; Pharmakon1600-01505465; Irgasan, >=97.0% (HPLC); HY-B1119; Tox21_111648; Tox21_400079; DP 300; NSC759151; s4541; STL451034; AKOS015850380; Tox21_111648_1; CCG-213459; CH-3635; CS-4718; DB08604; KS-5356; NC00516; NSC 759151; COLGATE TOTAL COMPONENT TRICLOSAN; NCGC00159417-03; NCGC00159417-04; NCGC00159417-07; NCGC00159417-08; 2,4,4'-trichloro-2'-hydroxydiphenylethe; AC-10667; 5-chloro-2-(2, 4-dichlorophenoxy)phenol; SBI-0206807.P001; TRICLOSAN COMPONENT OF COLGATE TOTAL; 5-chloro-2-(2,4-di-chloro-phenoxy)-phenol; FT-0609773; T1872; D06226; D70549; S00100; 5-Chloro-2-(2,4-dichlorophenoxy)phenol, 97%; AB00698074_08; EN300-1272333; Triclosan, Antibiotic for Culture Media Use Only; 380T345; A821950; Q408646; 2-[2,4-bis(chloranyl)phenoxy]-5-chloranyl-phenol; Q-201866; SR-01000762974-2; SR-01000762974-3; BRD-K41731458-001-04-5; BRD-K41731458-001-09-4; Triclosan, certified reference material, TraceCERT(R); F2173-0825; Triclosan, United States Pharmacopeia (USP) Reference Standard; Triclosan, Pharmaceutical Secondary Standard; Certified Reference Material
CAS 3380-34-5
PubChem CID 5564
ChEMBL ID CHEMBL849
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Diphenylethers
          • Direct Parent: Diphenylethers

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 289.5 ALogp: 5.0
HBD: 1 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Rejected
Polar Surface Area: 29.5 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.796

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.863 MDCK Permeability: 0.00000983
Pgp-inhibitor: 0.012 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.754

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.082 Plasma Protein Binding (PPB): 100.67%
Volume Distribution (VD): 1.137 Fu: 0.95%

ADMET: Metabolism

CYP1A2-inhibitor: 0.984 CYP1A2-substrate: 0.437
CYP2C19-inhibitor: 0.946 CYP2C19-substrate: 0.092
CYP2C9-inhibitor: 0.835 CYP2C9-substrate: 0.9
CYP2D6-inhibitor: 0.776 CYP2D6-substrate: 0.782
CYP3A4-inhibitor: 0.117 CYP3A4-substrate: 0.341

ADMET: Excretion

Clearance (CL): 7.208 Half-life (T1/2): 0.243

ADMET: Toxicity

hERG Blockers: 0.141 Human Hepatotoxicity (H-HT): 0.048
Drug-inuced Liver Injury (DILI): 0.874 AMES Toxicity: 0.043
Rat Oral Acute Toxicity: 0.056 Maximum Recommended Daily Dose: 0.427
Skin Sensitization: 0.78 Carcinogencity: 0.309
Eye Corrosion: 0.025 Eye Irritation: 0.932
Respiratory Toxicity: 0.309
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.