Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6X2G6LQD3I

Structure

InChI Key UFNIXJPHHIPRFX-UHFFFAOYSA-N
Smiles CO[P](=S)(OC)Oc1ccc(Cl)c(c1)[N+]([O-])=O
InChI
InChI=1S/C8H9ClNO5PS/c1-13-16(17,14-2)15-6-3-4-7(9)8(5-6)10(11)12/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9Cl1N1O5P1S1
Molecular Weight 296.96
AlogP 3.14
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 70.83
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 5826-76-6
NORMAN SUSDAT
FDA SRS 6X2G6LQD3I