Keyword(s): Human Metabolites
Molecule Category Free-form
UNII K94D9J0608
EPA CompTox DTXSID30161956

Structure

InChI Key IKXCHOUDIPZROZ-LXGUWJNJSA-N
Smiles CCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChI
InChI=1S/C8H19NO5/c1-2-9-3-5(11)7(13)8(14)6(12)4-10/h5-14H,2-4H2,1H3/t5-,6+,7+,8+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H19N1O5
Molecular Weight 209.13
AlogP -2.97
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 113.18
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 14216-22-9
NORMAN SUSDAT
FDA SRS K94D9J0608
PubChem 84266
ChemSpider 76021.0