C.I. DIRECT YELLOW 50, TETRASODIUM SALT

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Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII 3035X15Y8K
EPA CompTox DTXSID0041729

Structure

InChI Key XRFRTDKENRGSSX-RRJGSHPESA-J
Smiles [Na+].[Na+].[Na+].[Na+].Cc1c(ccc(NC(=O)Nc2cc(C)c(cc2)N=Nc2cc(c3cccc(c3c2)S(=O)(=O)[O-])S(=O)(=O)[O-])c1)N=Nc1cc(c2cccc(c2c1)S(=O)(=O)[O-])S(=O)(=O)[O-]
InChI
InChI=1S/C35H28N6O13S4/c1-19-13-21(9-11-29(19)40-38-23-15-27-25(33(17-23)57(49,50)51)5-3-7-31(27)55(43,44)45)36-35(42)37-22-10-12-30(20(2)14-22)41-39-24-16-28-26(34(18-24)58(52,53)54)6-4-8-32(28)56(46,47)48/h3-18H,1-2H3,(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b40-38+,41-39+

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H28N6O13S4
Molecular Weight 868.06
AlogP 8.07
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 10.0
Polar Surface Area 308.05
Heavy Atoms 58.0

Cross References

Resources Reference
CAS NUMBER 3214-47-9
NORMAN SUSDAT
FDA SRS 3035X15Y8K
ChemSpider 21159800.0
CONTENTS