SODIUM 5-[(4-ETHOXYPHENYL)AZO]-8-[(2-METHOXYPHENYL)AZO]NAPHTHALENE-2-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00887297

Structure

InChI Key KHYZUGMRUOPBDI-UHFFFAOYSA-M
Smiles [Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC3=CC=C(OCC)C=C3)=CC=C(N=NC=4C=CC=CC4OC)C2C1
InChI
InChI=1/C25H22N4O5S.Na/c1-3-34-18-10-8-17(9-11-18)26-27-22-14-15-23(28-29-24-6-4-5-7-25(24)33-2)21-16-19(35(30,31)32)12-13-20(21)22;/h4-16H,3H2,1-2H3,(H,30,31,32);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H22N4O5S
Molecular Weight 512.11
AlogP 3.99
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 8.0
Polar Surface Area 125.1
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 68227-62-3
NORMAN SUSDAT
PubChem 109838
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