Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00171426

Structure

InChI Key SJDPAVRCQNFVDM-UHFFFAOYSA-N
Smiles O=[N+]([O-])C1=CC(=C(F)C=C1Cl)C
InChI
InChI=1/C7H5ClFNO2/c1-4-2-7(10(11)12)5(8)3-6(4)9/h2-3H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6ClFNO2
Molecular Weight 189.0
AlogP 2.7
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 43.14
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 18349-11-6
NORMAN SUSDAT
PubChem 87593