Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CL785R3XV3
EPA CompTox DTXSID10179610

Structure

InChI Key OQOCWFFSZSSEDS-UHFFFAOYSA-N
Smiles Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1
InChI
InChI=1S/C12H9Cl2NO/c13-8-1-4-10(5-2-8)16-12-6-3-9(15)7-11(12)14/h1-7H,15H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9Cl2N1O1
Molecular Weight 253.01
AlogP 4.37
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 35.25
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 24900-79-6
NORMAN SUSDAT
FDA SRS CL785R3XV3
PubChem 90644
ChemSpider 81842.0