Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID20885437

Structure

InChI Key VEGVMTIJKACZGO-UHFFFAOYSA-N
Smiles [Br-].O=[N+]([O-])C1=CC=C(O)C(=C1)C[S+](C)C
InChI
InChI=1/C9H11NO3S.BrH/c1-14(2)6-7-5-8(10(12)13)3-4-9(7)11;/h3-5H,6H2,1-2H3;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13NO3S
Molecular Weight 292.97
AlogP 0.96
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 66.2
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 28611-73-6
NORMAN SUSDAT
PubChem 3035249