SODIUM A-HYDROXY-M-NITROTOLUENE-A-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID30887265

Structure

InChI Key CWHBAYODKMITBS-UHFFFAOYSA-M
Smiles [Na+].O=[N+]([O-])C1=CC=CC(=C1)C(O)S(=O)(=O)[O-]
InChI
InChI=1/C7H7NO6S.Na/c9-7(15(12,13)14)5-2-1-3-6(4-5)8(10)11;/h1-4,7,9H,(H,12,13,14);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8NO6S
Molecular Weight 254.98
AlogP -2.87
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 120.57
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 68444-12-2
NORMAN SUSDAT
CONTENTS