Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8PVZ2WD2GK
EPA CompTox DTXSID1062914

Structure

InChI Key CNSNLRXGBRBCAU-UHFFFAOYSA-N
Smiles Nc1cccc2c1C(=O)c1c(Cl)ccc(Cl)c1C2=O
InChI
InChI=1S/C14H7Cl2NO2/c15-7-4-5-8(16)12-11(7)13(18)6-2-1-3-9(17)10(6)14(12)19/h1-5H,17H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H7Cl2N1O2
Molecular Weight 290.99
AlogP 3.35
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 60.16
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 3223-94-7
NORMAN SUSDAT
FDA SRS 8PVZ2WD2GK
PubChem 76696
ChemSpider 69156.0