SODIUM [4-[(4-NITROPHENYL)AZO]ANILINO]METHANESULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID3067281

Structure

InChI Key YYPBPJHNSVTSLD-UHFFFAOYSA-M
Smiles [Na+].O=[N+]([O-])C1=CC=C(N=NC2=CC=C(C=C2)NCS(=O)(=O)[O-])C=C1
InChI
InChI=1/C13H12N4O5S.Na/c18-17(19)13-7-5-12(6-8-13)16-15-11-3-1-10(2-4-11)14-9-23(20,21)22;/h1-8,14H,9H2,(H,20,21,22);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H13N4O5S
Molecular Weight 358.03
AlogP -0.07
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 137.09
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 27152-80-3
NORMAN SUSDAT
CONTENTS