Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8SH93A7QWW
EPA CompTox DTXSID6037641

Structure

InChI Key OVRNDRQMDRJTHS-WTZNIHQSSA-N
Smiles O=C(NC1COC(CO)C(O)C1O)C
InChI
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4?,5?,6?,7?,8-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H15NO5
Molecular Weight 221.09
AlogP -2.24
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 122.74
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 1398-61-4
NORMAN SUSDAT
FDA SRS 8SH93A7QWW
PubChem 6857375
ChemSpider 49070774.0