Keyword(s): Human Metabolites
Molecule Category Free-form
UNII OW5H814Y1I
EPA CompTox DTXSID7043875

Structure

InChI Key USGUVNUTPWXWBA-JRIXXDKMSA-N
Smiles [Cl-].NC(/C=C/OCC[NH3+])C(=O)O
InChI
InChI=1S/C6H12N2O3/c7-2-4-11-3-1-5(8)6(9)10/h1,3,5H,2,4,7-8H2,(H,9,10)/b3-1+/t5-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12N2O3
Molecular Weight 160.08
AlogP -1.11
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 98.57
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 49669-74-1
NORMAN SUSDAT
FDA SRS OW5H814Y1I
PubChem 6436272
ChemSpider 4940920.0