Keyword(s): Human Metabolites
Molecule Category Free-form
UNII E7BG3284LE
EPA CompTox DTXSID90204732

Structure

InChI Key MFMXEEQESUEMSB-UHFFFAOYSA-N
Smiles [O-]C(=O)Cn1cc(Cl)c(=O)c(Cl)c1
InChI
InChI=1S/C7H5Cl2NO3/c8-4-1-10(3-6(11)12)2-5(9)7(4)13/h1-2H,3H2,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Cl2N1O3
Molecular Weight 220.96
AlogP 1.24
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 59.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 56187-37-2
NORMAN SUSDAT
FDA SRS E7BG3284LE
PubChem 92052
ChemSpider 38359.0