CHROMATE(3-), BIS[3-(HYDROXY-.KAPPA.O)-4-[2-[2-(HYDROXY-.KAPPA.O)-1-NAPHTHALENYL]DIAZENYL-.KAPPA.N1]-7-NITRO-1-NAPHTHALENESULFONATO(3-)]-, SODIUM (1:3)

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID9028045

Structure

InChI Key QXXNHKKSBCSURQ-NADPZLHQSA-J
Smiles [Na+].[Na+].[Na+].OS(=O)(=O)C1=CC2=C(N=N/C3=C(O[Cr-3]4(OC5=C(N=N/C6=C(O4)C=C(C4=C6CC=CC4[N+]([O-])=O)S(O)(=O)=O)C4=C(CC=CC4)C=C5)O2)C=CC2=C3CC=CC2)C2=C1C(C=CC2)[N+]([O-])=O
InChI
InChI=1/2C20H17N3O7S.Cr.3Na/c2*24-15-9-8-11-4-1-2-5-12(11)19(15)21-22-20-13-6-3-7-14(23(26)27)18(13)17(10-16(20)25)31(28,29)30;;;;/h2*1-3,7-10,14,24-25H,4-6H2,(H,28,29,30);;;;/q;;4*+1/p-4/b2*22-21-;;;;

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H30CrN6Na3O14S2
Molecular Weight 1003.04
AlogP -3.54
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 336.7
Heavy Atoms 66.0

Cross References

Resources Reference
CAS NUMBER 57693-14-8
NORMAN SUSDAT
CONTENTS