Structure

InChI Key XEFQLINVKFYRCS-UHFFFAOYSA-N
Smile 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

Experimental and Estimated Properties

Property Name Value Unit Method
log P (octanol-water) 4.76 - EXP
Henry's Law Constant 4.99E-09 atm-m3/mole EST
Atmospheric OH Rate Constant 1.61E-11 cm3/molecule-sec EST
Melting Point 54-57.3 deg C EXP
Water Solubility 10 mg/L EXP
Vapor Pressure 6.45E-07 mm Hg EST

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Bacterial enoyl-[acyl-carrier-protein] reductase inhibitor PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 200-10000 - 200-220 37
Enzyme
- 66-200 - 0-660 98-98
Secreted protein
- 53500 - - 62
Unclassified protein
- 100000 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Periodontitis 3 D010518 ClinicalTrials
Hypersensitivity 3 D006967 ClinicalTrials
Mucositis 3 D052016 ClinicalTrials
Gingivitis 3 D005891 ClinicalTrials
Periodontal Diseases 3 D010510 ClinicalTrials

Related Entries

Scaffolds

Mixture

Cross References

Resources Reference
CAS NUMBER 3380-34-5
ChEBI 164200
ChEMBL CHEMBL849
DrugBank DB08604
DrugCentral 3631
EPA CompTox DTXSID5032498
FDA SRS 4NM5039Y5X
Human Metabolome Database HMDB0061385
KEGG C12059
PDB TCL
PubChem 5564
SureChEMBL SCHEMBL3269
ZINC ZINC000000002216