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

Structure

InChI Key SVWBEYLJCXTMPI-UHFFFAOYSA-N
Smiles [Na+].CC(O)C(CO)C(C)O
InChI
InChI=1/C6H14O3.Na/c1-4(8)6(3-7)5(2)9;/h4-9H,3H2,1-2H3;/q;+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H14NaO3
Molecular Weight 157.08
AlogP -3.64
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 60.69
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 16993-67-2
NORMAN SUSDAT