Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UVT9VVW6XG
EPA CompTox DTXSID10195310

Structure

InChI Key XSKGHSUHOYEBTK-UHFFFAOYSA-N
Smiles COC(=O)c1cc(Cl)nc(Cl)c1
InChI
InChI=1S/C7H5Cl2NO2/c1-12-7(11)4-2-5(8)10-6(9)3-4/h2-3H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Cl2N1O2
Molecular Weight 204.97
AlogP 2.18
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 39.19
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 42521-09-5
NORMAN SUSDAT
FDA SRS UVT9VVW6XG
PubChem 93237
ChemSpider 84176.0