Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID20941527

Structure

InChI Key ZEGLQSKFSKZGRO-RELRXRRDSA-N
Smiles C=CC[C@@H](CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
InChI
InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/t6-,7+,9+,10-,11+,12-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H21NO10S2
Molecular Weight 403.06
AlogP -2.02
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 186.34
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 19764-03-5
NORMAN SUSDAT
PubChem 5281136
ChemSpider 31150828.0