Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00333729

Structure

InChI Key VRJKEIWZSOHDOH-UHFFFAOYSA-N
Smiles O=N(=O)c1cc(F)c(cc1N)Cl
InChI
InChI=1S/C6H4ClFN2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4Cl1F1N2O2
Molecular Weight 189.99
AlogP 1.97
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 69.16
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 104222-34-6
NORMAN SUSDAT
PubChem 517835
ChemSpider 451809.0