Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 93Q1R37JBY
EPA CompTox DTXSID40219518

Structure

InChI Key XJCUKCOLGJDGGN-UHFFFAOYSA-N
Smiles O=C(Cl)C=1C(=NOC1C)C=2C(F)=CC=CC2Cl
InChI
InChI=1/C11H6Cl2FNO2/c1-5-8(11(13)16)10(15-17-5)9-6(12)3-2-4-7(9)14/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H6Cl2FNO2
Molecular Weight 272.98
AlogP 3.82
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 43.1
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 69399-79-7
NORMAN SUSDAT
FDA SRS 93Q1R37JBY
PubChem 2736581