SODIUM 4-NITRO-2-STILBENESULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID6065050

Structure

InChI Key MBOXOIPGVJIOIL-UHDJGPCESA-M
Smiles [Na+].O=[N+]([O-])C1=CC=C(C=CC=2C=CC=CC2)C(=C1)S(=O)(=O)[O-]
InChI
InChI=1/C14H11NO5S.Na/c16-15(17)13-9-8-12(14(10-13)21(18,19)20)7-6-11-4-2-1-3-5-11;/h1-10H,(H,18,19,20);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H12NO5S
Molecular Weight 327.02
AlogP -0.33
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 100.34
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 10359-69-0
NORMAN SUSDAT
CONTENTS