Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9FX08D2L1U
EPA CompTox DTXSID5037523

Structure

InChI Key VBLJFQYCTRKKKF-UHFFFAOYSA-N
Smiles O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=O
InChI
InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H21N2O4P1
Molecular Weight 288.12
AlogP 3.47
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 70.54
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 962-58-3
NORMAN SUSDAT
FDA SRS 9FX08D2L1U
PubChem 13754
ChemSpider 13157.0