Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 427RD33L4C
EPA CompTox DTXSID6021535

Structure

InChI Key WNQKLIFDPFSPIZ-UHFFFAOYSA-N
Smiles ClC(Cl)C1=C(Cl)C(=O)OC1
InChI
InChI=1S/C5H3Cl3O2/c6-3-2(4(7)8)1-10-5(3)9/h4H,1H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H3Cl3O2
Molecular Weight 199.92
AlogP 1.84
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 122551-89-7
NORMAN SUSDAT
FDA SRS 427RD33L4C