Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QV37THH6SK
EPA CompTox DTXSID00173541

Structure

InChI Key VGVRFARTWVJNQC-UHFFFAOYSA-N
Smiles NC(=O)COc1c(Cl)cc(Cl)cc1
InChI
InChI=1S/C8H7Cl2NO2/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H2,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7Cl2N1O2
Molecular Weight 218.99
AlogP 2.91
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 53.31
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 1982-42-9
NORMAN SUSDAT
FDA SRS QV37THH6SK
PubChem 74798
ChemSpider 67366.0