SODIUM 3-[[4-[(2-METHOXY-5-METHYLPHENYL)AZO]-1-NAPHTHYL]AZO]BENZENESULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID60888487

Structure

InChI Key UFKGCAHCBCVYJV-UHFFFAOYSA-M
Smiles [Na+].O=S(=O)([O-])C=1C=CC=C(N=NC2=CC=C(N=NC3=CC(=CC=C3OC)C)C=4C=CC=CC24)C1
InChI
InChI=1/C24H20N4O4S.Na/c1-16-10-13-24(32-2)23(14-16)28-27-22-12-11-21(19-8-3-4-9-20(19)22)26-25-17-6-5-7-18(15-17)33(29,30)31;/h3-15H,1-2H3,(H,29,30,31);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H20N4O4S
Molecular Weight 482.1
AlogP 3.9
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 6.0
Polar Surface Area 115.87
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 75627-17-7
NORMAN SUSDAT
PubChem 166475
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