SODIUM 3-(4-NITROPHENOXY)PROPANESULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID40207177

Structure

InChI Key JUFRIUPMWSGUOL-UHFFFAOYSA-M
Smiles [Na+].O=[N+]([O-])C1=CC=C(OCCCS(=O)(=O)[O-])C=C1
InChI
InChI=1/C9H11NO6S.Na/c11-10(12)8-2-4-9(5-3-8)16-6-1-7-17(13,14)15;/h2-5H,1,6-7H2,(H,13,14,15);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12NO6S
Molecular Weight 283.01
AlogP -2.09
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 109.57
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 58480-38-9
NORMAN SUSDAT
CONTENTS