SODIUM 3-[[4-[(4-ETHOXYPHENYL)AZO]-5-METHOXY-O-TOLYL]AZO]BENZENESULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID70888074

Structure

InChI Key AXKDHJTWNVRBHB-UHFFFAOYSA-M
Smiles [Na+].O=S(=O)([O-])C=1C=CC=C(N=NC=2C=C(OC)C(N=NC3=CC=C(OCC)C=C3)=CC2C)C1
InChI
InChI=1/C22H22N4O5S.Na/c1-4-31-18-10-8-16(9-11-18)23-26-21-12-15(2)20(14-22(21)30-3)25-24-17-6-5-7-19(13-17)32(27,28)29;/h5-14H,4H2,1-3H3,(H,27,28,29);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22N4O5S
Molecular Weight 476.11
AlogP 3.14
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 8.0
Polar Surface Area 125.1
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 72138-85-3
NORMAN SUSDAT
PubChem 174915
CONTENTS