| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 17 | Yes |
Popular Name: Triclosan Triclosan
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1330-78-5 , 3380-34-5 , 88032-08-0 , [1330-78-5] , [3380-34-5]
2,4,4'-Trichloro-2'-hydroxy diphenyl ether
2,4,4'-Trichloro-2'-hydroxydiphenyl ether
2,4,4'-Trichloro-2'-hydroxydiphenyl ether; 5-Chloro-2-(2,4-dichloro-phenoxy)-phenol
2-Hydroxy-2',4,4'-trichlorodiphenyl Ether
3380-34-5; CPD000471847; SAM002554907; Triclosan
3380-34-5; D06226; Stri-Dex cleansing bar (TN); Triclosan (USP/INN)
5-Chloro-2-(2,4-dichloro-phenoxy)-phenol
5-Chloro-2-(2,4-dichlorophenoxy)phenol
5-Chloro-2-(2,4-dichlorophenoxy)phenol, 99%
5-Chloro-2-(2,4-dichlorophenoxy)phenol, Triclosan
5-Chloro-2-(2,4-dichlorophenoxy)phenol; CPD000471847; SAM002554907; Triclosan
COLGATE TOTAL; LS-188081; SODIUM FLUORIDE; TRICLOSAN
EPA Pesticide Chemical Code 054901
Ether, 2'-hydroxy-2,4,4'-trichlorodiphenyl
GlaxoSmithKline Brand of Triclosan
Johnson & Johnson Brand of Triclosan
Phenol, 5-chloro-2-(2,4-dichlorophenoxy)-
Phenyl ether, 2'-hydroxy-2,4,4'-trichloro-
Procter & Gamble Brand of Triclosan
Trans Canaderm Brand of Triclosan
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 5.13 | 6.75 | -4 | 1 | 2 | 0 | 29 | 289.545 | 2 | ↓ |
| Mid Mid (pH 6-8) | 5.13 | 7.67 | -38.31 | 0 | 2 | -1 | 32 | 288.537 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Melting_Point | 56-59? | Alfa-Aesar |
| Melting_Point | 56-59° | Alfa-Aesar |
| MP | 57 | TCI |
| ALOGPS_SOLUBILITY | 6.05e-03 g/l | DrugBank-experimental |
| Purity | 95% | Fluorochem |
| Purity | 95+% | Matrix Scientific |
| Purity | 97% | APIChem |
| Indications | antibacterial | KeyOrganics Bioactives |
| Therapy | antiinfective | SMDC Pharmakon |
| UniProt Database Links | FABI_ARATH; FABI_BACSU; FABI_ECOLI; FABI_ENTFA; FABI_STAA8; FABL_BACSU | ChEBI |
| Warnings | IRRITANT | Matrix Scientific |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : I-4758; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: I-4758; SUPPLIER_COMMENTS: WHITE POWDER | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CBR1-2-E | Carbonyl Reductase [NADPH] 1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 60 | 0.59 | Binding ≤ 10μM |
| Q6UCJ9-1-E | Enoyl-acyl Carrier Reductase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 20 | 0.63 | Binding ≤ 10μM |
| Q965D5-1-E | Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 8 | 0.67 | Binding ≤ 10μM |
| Q9BJJ9-3-E | Enoyl-ACP Reductase (cluster #3 Of 3), Eukaryotic | Eukaryotes | 200 | 0.55 | Binding ≤ 10μM |
| FABI-2-B | Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 2), Bacterial | Bacteria | 70 | 0.59 | Binding ≤ 10μM |
| INHA-4-B | Enoyl-[acyl-carrier-protein] Reductase (cluster #4 Of 4), Bacterial | Bacteria | 3000 | 0.45 | Binding ≤ 10μM |
| Z50212-3-O | Escherichia Coli (cluster #3 Of 7), Other | Other | 750 | 0.50 | Functional ≤ 10μM |
| Z50425-9-O | Plasmodium Falciparum (cluster #9 Of 22), Other | Other | 774 | 0.50 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CBR1_HUMAN | P16152 | Carbonyl Reductase [NADPH] 1, Human | 400 | 0.53 | Binding ≤ 1μM |
| Q9BJJ9_PLAFA | Q9BJJ9 | Enoyl-ACP Reductase, Plafa | 200 | 0.55 | Binding ≤ 1μM |
| Q6UCJ9_TOXGO | Q6UCJ9 | Enoyl-acyl Carrier Reductase, Toxgo | 20 | 0.63 | Binding ≤ 1μM |
| Q965D5_PLAFA | Q965D5 | Enoyl-acyl-carrier Protein Reductase, Plafa | 0.1 | 0.82 | Binding ≤ 1μM |
| FABI_ECOLI | P0AEK4 | Enoyl-[acyl-carrier-protein] Reductase, Ecoli | 430 | 0.52 | Binding ≤ 1μM |
| INHA_MYCTU | P0A5Y6 | Enoyl-[acyl-carrier-protein] Reductase, Myctu | 200 | 0.55 | Binding ≤ 1μM |
| FABI_STAAR | Q6GI75 | Enoyl-[acyl-carrier-protein] Reductase, Staar | 70 | 0.59 | Binding ≤ 1μM |
| FABI_BACSU | P54616 | Enoyl-[acyl-carrier-protein] Reductase [NADH], Bacsu | 500 | 0.52 | Binding ≤ 1μM |
| CBR1_HUMAN | P16152 | Carbonyl Reductase [NADPH] 1, Human | 400 | 0.53 | Binding ≤ 10μM |
| Q9BJJ9_PLAFA | Q9BJJ9 | Enoyl-ACP Reductase, Plafa | 200 | 0.55 | Binding ≤ 10μM |
| Q6UCJ9_TOXGO | Q6UCJ9 | Enoyl-acyl Carrier Reductase, Toxgo | 20 | 0.63 | Binding ≤ 10μM |
| Q965D5_PLAFA | Q965D5 | Enoyl-acyl-carrier Protein Reductase, Plafa | 0.1 | 0.82 | Binding ≤ 10μM |
| INHA_MYCTU | P0A5Y6 | Enoyl-[acyl-carrier-protein] Reductase, Myctu | 200 | 0.55 | Binding ≤ 10μM |
| FABI_STAAR | Q6GI75 | Enoyl-[acyl-carrier-protein] Reductase, Staar | 1100 | 0.49 | Binding ≤ 10μM |
| FABI_ECOLI | P0AEK4 | Enoyl-[acyl-carrier-protein] Reductase, Ecoli | 1100 | 0.49 | Binding ≤ 10μM |
| FABI_BACSU | P54616 | Enoyl-[acyl-carrier-protein] Reductase [NADH], Bacsu | 500 | 0.52 | Binding ≤ 10μM |
| Z50212 | Z50212 | Escherichia Coli | 750 | 0.50 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 1100 | 0.49 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
No pre-computed analogs available. Try a structural similarity search.