Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 03KW6RT30C
EPA CompTox DTXSID7074539

Structure

InChI Key LTQJFLVGNGVJCX-UHFFFAOYSA-N
Smiles Oc1ccc(cc1)-c1c(Cl)cc(Cl)cc1Cl
InChI
InChI=1S/C12H7Cl3O/c13-8-5-10(14)12(11(15)6-8)7-1-3-9(16)4-2-7/h1-6,16H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H7Cl3O1
Molecular Weight 271.96
AlogP 5.02
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 14962-28-8
NORMAN SUSDAT
FDA SRS 03KW6RT30C
PubChem 105036
ChemSpider 94773.0