Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 88800A4KTF
EPA CompTox DTXSID8042058

Structure

InChI Key DGBPBDHXEBEPBN-UHFFFAOYSA-N
Smiles CO[P](=S)(OC)Oc1nn(C(C)C)c(Cl)n1
InChI
InChI=1S/C7H13ClN3O3PS/c1-5(2)11-6(8)9-7(10-11)14-15(16,12-3)13-4/h5H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H13Cl1N3O3P1S1
Molecular Weight 285.01
AlogP 2.41
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 5.0
Polar Surface Area 58.4
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 42509-83-1
NORMAN SUSDAT
FDA SRS 88800A4KTF