Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AO023ZB1BP
EPA CompTox DTXSID0041987

Structure

InChI Key OQZCSNDVOWYALR-UHFFFAOYSA-N
Smiles FC(F)(F)c1cccc(c1)N1CC(CCl)C(Cl)C1=O
InChI
InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H10Cl2F3N1O1
Molecular Weight 311.01
AlogP 3.51
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.31
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 61213-25-0
NORMAN SUSDAT
FDA SRS AO023ZB1BP
PubChem 91677
ChemSpider 82780.0