Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5NL9N7GF9K
EPA CompTox DTXSID7068265

Structure

InChI Key IIHCUZVBIMTHEB-UHFFFAOYSA-N
Smiles OC(=O)c1c(O)c(Cl)cc(Cl)c1Cl
InChI
InChI=1S/C7H3Cl3O3/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1,11H,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H3Cl3O3
Molecular Weight 239.91
AlogP 3.05
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 57.53
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 40932-60-3
NORMAN SUSDAT
FDA SRS 5NL9N7GF9K
PubChem 94511
ChemSpider 85289.0