Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MAM88XP8XP
EPA CompTox DTXSID20188056

Structure

InChI Key DIAWBHLTWNWYGR-UHFFFAOYSA-N
Smiles O=[N+]([O-])C1=CC(Cl)=CC=C1F
InChI
InChI=1/C6H3ClFNO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4ClFNO2
Molecular Weight 174.98
AlogP 2.39
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 43.14
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 345-18-6
NORMAN SUSDAT
FDA SRS MAM88XP8XP
PubChem 67660