TETRASODIUM 6-AMINO-4-HYDROXY-3-((7-SULPHONATO-4-((4-SULPHONATOPHENYL)AZO)-1-NAPHTHYL)AZO)NAPHTHALENE-2,7-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII 4SA5S34DWJ
EPA CompTox DTXSID40879792

Structure

InChI Key MMLMMNQWHNAZCR-WCJVWQEMSA-N
Smiles [Na+].[Na+].[Na+].[Na+].Nc1cc2C(=O)C(=N/Nc3ccc(N=Nc4ccc(cc4)[S]([O-])(=O)=O)c5ccc(cc35)[S]([O-])=O)C(=Cc2cc1[S]([O-])(=O)=O)[S]([O-])(=O)=O
InChI
InChI=1S/C26H19N5O12S4.4Na/c27-20-12-18-13(9-23(20)46(38,39)40)10-24(47(41,42)43)25(26(18)32)31-30-22-8-7-21(17-6-3-15(44(33)34)11-19(17)22)29-28-14-1-4-16(5-2-14)45(35,36)37;;;;/h1-12,30H,27H2,(H,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43);;;;/q;4*+1/p-4/b29-28?,31-25-;;;;

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H19N5O12S4
Molecular Weight 808.92
AlogP -9.55
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 303.93
Heavy Atoms 51.0

Cross References

Resources Reference
CAS NUMBER 2118-39-0
NORMAN SUSDAT
FDA SRS 4SA5S34DWJ
ChemSpider 7850549.0
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