TRICLOSAN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC D08AE04 D09AA06
UNII 4NM5039Y5X
EPA CompTox DTXSID5032498

Structure

InChI Key XEFQLINVKFYRCS-UHFFFAOYSA-N
Smiles Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H7Cl3O2
Molecular Weight 289.55
AlogP 5.14
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 29.46
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 17.0

Pharmacology

Mechanism of Action Action Reference
Bacterial enoyl-[acyl-carrier-protein] reductase inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 5-900 - 60-220 37
Enzyme
- 5-900 - 0.0019-660 98-99.5
Secreted protein
- - - - 62
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bacillus anthracis
- 500 - - -
Escherichia coli
- 5-900 - - -
Francisella tularensis subsp. tularensis SCHU S4
- 50-300 - - -
Homo sapiens
- 400 - 60 -
Mycobacterium tuberculosis
- 200-630 - 200-220 37
Plasmodium falciparum
- 50-773.9 - 0.0019-660 99.5
Pseudomonas aeruginosa
- - - - 15-29
Staphylococcus aureus
- 25-440 - - 3.7-9.9
Streptococcus mutans
- - - - 10.9-78.13
Toxoplasma gondii
- 15-15 - - 98-98

Environmental Exposure

Environmental Exposure Map
Countries
India
Sweden

Cross References

Resources Reference
ChEBI 164200
ChEMBL CHEMBL849
DrugBank DB08604
DrugCentral 3631
FDA SRS 4NM5039Y5X
Human Metabolome Database HMDB0061385
KEGG C12059
PDB TCL
PubChem 5564
SureChEMBL SCHEMBL3269
ZINC ZINC000000002216
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