Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII 4VU0JE4YSK
EPA CompTox DTXSID8074368

Structure

InChI Key KWZWNVAHEQHCTQ-UHFFFAOYSA-N
Smiles [Na+].CC(=O)O[BH-](OC(C)=O)OC(C)=O
InChI
InChI=1S/C6H9BO6/c1-4(8)11-7(12-5(2)9)13-6(3)10/h1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9B1O6
Molecular Weight 188.05
AlogP -0.34
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 3.0
Polar Surface Area 78.9
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 56553-60-7
NORMAN SUSDAT
FDA SRS 4VU0JE4YSK