HEXACHLOROPHENE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC D08AE01
UNII IWW5FV6NK2
EPA CompTox DTXSID6020690

Structure

InChI Key ACGUYXCXAPNIKK-UHFFFAOYSA-N
Smiles Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
InChI
InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H6Cl6O2
Molecular Weight 406.91
AlogP 6.61
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 40.46
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 21.0

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
- - - - 85
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 3.11-7.55
Unclassified protein
- - - - 66-101
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 3.11-7.55
Escherichia coli
- - - - 96-101
Homo sapiens
- - - - 66
Saccharomyces cerevisiae
- - - - 85
Staphylococcus aureus
- - - - 19.6-74.3

Cross References

Resources Reference
ChEBI 5693
ChEMBL CHEMBL496
DrugBank DB00756
DrugCentral 1364
FDA SRS IWW5FV6NK2
Human Metabolome Database HMDB0014894
Guide to Pharmacology 11069
KEGG C08039
PDB H3P
PharmGKB PA449871
PubChem 3598
SureChEMBL SCHEMBL15579
ZINC ZINC000001530968
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