C.I. DIRECT BLUE 80

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2UCJ11P9F6

Structure

InChI Key FTGXCLZZPPMCHU-UHFFFAOYSA-F
Smiles [Na+].[Na+].[Na+].[Na+].[Cu++].[Cu++].[O-]c1c(ccc(c1)c1cc([O-])c(cc1)N=Nc1c([O-])c(cc2c1ccc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])N=Nc1c([O-])c(cc2c1ccc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]
InChI
InChI=1S/C32H22N4O16S4/c37-25-11-15(1-7-23(25)33-35-29-21-5-3-19(53(41,42)43)9-17(21)13-27(31(29)39)55(47,48)49)16-2-8-24(26(38)12-16)34-36-30-22-6-4-20(54(44,45)46)10-18(22)14-28(32(30)40)56(50,51)52/h1-14,37-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b35-33+,36-34+

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H22N4O16S4
Molecular Weight 845.99
AlogP 6.3
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 9.0
Polar Surface Area 347.84
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 12222-00-3
NORMAN SUSDAT
FDA SRS 2UCJ11P9F6
PubChem 25533
ChemSpider 23819.0
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