Keyword(s): Human Neurotoxin
Molecule Category Free-form
EPA CompTox DTXSID20213695

Structure

InChI Key GUVVOTFAZHZDHR-UHFFFAOYSA-M
Smiles CC[N+]1(CCO)CC1.[O-][N+](=O)C1=CC(=C(C(=C1)[N+]([O-])=O)S([O-])(=O)=O)[N+]([O-])=O
InChI
InChI=1S/C6H3N3O9S.C6H14NO/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15;1-2-7(3-4-7)5-6-8/h1-2H,(H,16,17,18);8H,2-6H2,1H3/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16N4O10S
Molecular Weight 408.06
AlogP 0.14
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 206.85
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 63918-38-7
NORMAN SUSDAT