Keyword(s): Human Metabolites
Molecule Category Free-form
UNII R41F3KF27M
EPA CompTox DTXSID3065825

Structure

InChI Key RWDOREOERSVIRK-UHFFFAOYSA-N
Smiles Nc1ccc(Oc2c(Cl)cc(Cl)cc2)cc1
InChI
InChI=1S/C12H9Cl2NO/c13-8-1-6-12(11(14)7-8)16-10-4-2-9(15)3-5-10/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 14861-17-7
NORMAN SUSDAT
FDA SRS R41F3KF27M
PubChem 26940
ChemSpider 25088.0