Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90975874

Structure

InChI Key LODXXJFSCJTDPW-UHFFFAOYSA-N
Smiles O=C(OCC1OC1)CC(=O)OCC2OC2
InChI
InChI=1/C9H12O6/c10-8(14-4-6-2-12-6)1-9(11)15-5-7-3-13-7/h6-7H,1-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O6
Molecular Weight 216.06
AlogP -0.74
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 77.66
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 60468-48-6
NORMAN SUSDAT
PubChem 108463