Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80945889

Structure

InChI Key CBOKZNLSFMZJJA-PEBGCTIMSA-N
Smiles O=C1C=C(O)C=CN1C2OC(CO)C(O)C2O
InChI
InChI=1/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-3,6,8-10,12-13,15-16H,4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13NO6
Molecular Weight 243.07
AlogP -1.83
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 112.15
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 23205-42-7
NORMAN SUSDAT
PubChem 54684286