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

Structure

InChI Key GWTNLHGTLIBHHZ-UHFFFAOYSA-N
Smiles O=C(OC1C(Br)OC(C(=O)OC)C(OC(=O)C)C1OC(=O)C)C
InChI
InChI=1/C13H17BrO9/c1-5(15)20-8-9(21-6(2)16)11(13(18)19-4)23-12(14)10(8)22-7(3)17/h8-12H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H17BrO9
Molecular Weight 396.01
AlogP 0.07
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 4.0
Polar Surface Area 114.43
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 21085-72-3
NORMAN SUSDAT
PubChem 5102487