Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AJ33QXC39A

Structure

InChI Key FCUBTKFQDYNIIC-UHFFFAOYSA-N
Smiles COCNC(=O)CS[P](=S)(OC)OC
InChI
InChI=1S/C6H14NO4PS2/c1-9-5-7-6(8)4-14-12(13,10-2)11-3/h4-5H2,1-3H3,(H,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H14N1O4P1S2
Molecular Weight 259.01
AlogP 1.8
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 60.28
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 37032-15-8
NORMAN SUSDAT
FDA SRS AJ33QXC39A