Keyword(s): Human Metabolites
Molecule Category Free-form
UNII O5PB49F5B1
EPA CompTox DTXSID90225861

Structure

InChI Key MIDALAPASRDTOZ-UHFFFAOYSA-N
Smiles CCOC(=O)c1cc(Cl)c(N)c(Cl)c1
InChI
InChI=1S/C9H9Cl2NO2/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4H,2,12H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9Cl2N1O2
Molecular Weight 233.0
AlogP 2.75
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 52.32
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 74878-31-2
NORMAN SUSDAT
FDA SRS O5PB49F5B1
PubChem 99328
ChemSpider 89736.0