Keyword(s): Human Neurotoxin
Molecule Category Salt-form
UNII Q0108737R7
EPA CompTox DTXSID401018911

Structure

InChI Key PYHRZPFZZDCOPH-GGTCEIRZSA-N
Smiles OS(O)(=O)=O.C[C@@H](N)CC1=CC=CC=C1.C[C@@H](N)CC1=CC=CC=C1
InChI
InChI=1S/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)/t2*8-;/m11./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H28N2O4S
Molecular Weight 368.18
AlogP 2.5
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 126.64
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 51-62-7
NORMAN SUSDAT
FDA SRS Q0108737R7