Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3N303XCG7S
EPA CompTox DTXSID0041777

Structure

InChI Key QZEKHJXYZSJVCL-UHFFFAOYSA-N
Smiles OC(=O)C(Cl)(Cl)CCl
InChI
InChI=1S/C3H3Cl3O2/c4-1-3(5,6)2(7)8/h1H2,(H,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C3H3Cl3O2
Molecular Weight 175.92
AlogP 1.48
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 37.3
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 3278-46-4
NORMAN SUSDAT
FDA SRS 3N303XCG7S
PubChem 18660
ChemSpider 17620.0