IRON, [.MU.-[2-(HYDROXY-.KAPPA.O)-3-[[5-[[2-HYDROXY-4-(HYDROXY-.KAPPA.O)-5-[[2-(HYDROXY-.KAPPA.O)-3-NITRO-5-SULFOPHENYL]AZO-.KAPPA.N1]PHENYL]METHYL]-2-(HYDROXY-.KAPPA.O)-4-HYDROXYPHENYL]AZO-.KAPPA.N1]-5-NITROBENZENESULFONATO(6-)]]DI-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7072919

Structure

InChI Key CSKNPQXSHYOIEH-UHFFFAOYSA-H
Smiles [Fe+++].[Fe+++].Oc1c(Cc2c(O)cc([O-])c(c2)N=Nc2cc(cc(c2[O-])S(=O)(=O)[O-])[N+](=O)[O-])cc(N=Nc2cc(cc(c2[O-])[N+](=O)[O-])S(=O)(=O)[O-])c([O-])c1
InChI
InChI=1S/C25H18N6O16S2/c32-19-8-21(34)14(26-28-16-4-12(30(38)39)5-23(25(16)37)49(45,46)47)2-10(19)1-11-3-15(22(35)9-20(11)33)27-29-17-6-13(48(42,43)44)7-18(24(17)36)31(40)41/h2-9,32-37H,1H2,(H,42,43,44)(H,45,46,47)/b28-26+,29-27+

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H18N6O16S2
Molecular Weight 722.02
AlogP 4.65
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 10.0
Polar Surface Area 365.84
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 85392-59-2
NORMAN SUSDAT
ChemSpider 32696670.0
CONTENTS