Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII V5RP514IX5
EPA CompTox DTXSID4052766

Structure

InChI Key YSRQRFIVCMIJJE-UHFFFAOYNA-M
Smiles [Cl-].C[N+](C)(C)CC(O)CO
InChI
InChI=1S/C6H16NO2/c1-7(2,3)4-6(9)5-8/h6,8-9H,4-5H2,1-3H3/q+1/t6-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H16N1O2
Molecular Weight 134.12
AlogP -0.95
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 40.46
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 34004-36-9
NORMAN SUSDAT
FDA SRS V5RP514IX5
ChemSpider 142099.0