SODIUM P-[(4-AMINO-O-TOLYL)AZO]BENZENESULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID6069583

Structure

InChI Key JGQVKYYHPKELMJ-UHFFFAOYSA-M
Smiles [Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N)C=C2C)C=C1
InChI
InChI=1/C13H13N3O3S.Na/c1-9-8-10(14)2-7-13(9)16-15-11-3-5-12(6-4-11)20(17,18)19;/h2-8H,14H2,1H3,(H,17,18,19);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H13N3O3S
Molecular Weight 313.05
AlogP -0.1
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 107.94
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 62570-47-2
NORMAN SUSDAT
PubChem 112864
CONTENTS