Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID50979732

Structure

InChI Key VDUXCWJUZIOGJA-UHFFFAOYSA-N
Smiles C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OC(=O)CC[N+](=O)[O-])O)O
InChI
InChI=1S/C12H18N2O12/c15-7(1-3-13(20)21)24-5-6-9(17)10(18)11(12(19)25-6)26-8(16)2-4-14(22)23/h6,9-12,17-19H,1-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18N2O12
Molecular Weight 382.09
AlogP -2.79
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 208.8
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 63505-68-0
NORMAN SUSDAT
PubChem 441560
ChemSpider 390235.0