Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID20917222

Structure

InChI Key ZPQIRKPXCCBPCY-UHFFFAOYSA-N
Smiles O=C([O-])C.O=C(OCCC1=CC=C(C(=C1C)CCOC(=O)C)[NH3+])C
InChI
InChI=1/C15H21NO4.C2H4O2/c1-10-13(6-8-19-11(2)17)4-5-15(16)14(10)7-9-20-12(3)18;1-2(3)4/h4-5H,6-9,16H2,1-3H3;1H3,(H,3,4)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H21NO4
Molecular Weight 339.17
AlogP 1.88
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 115.92
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 93904-67-7
NORMAN SUSDAT
PubChem 3022864