TRISODIUM HYDROGEN [[4-[[4-[[4-[(1-HYDROXY-4-SULPHONATO-2-NAPHTHYL)AZO]-7-SULPHONATO-1-NAPHTHYL]AZO]-7-SULPHONATO-1-NAPHTHYL]AZO]PHENYL]AMINO]OXOACETATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID20889975

Structure

InChI Key GLGOIULIXYAJLJ-UHFFFAOYSA-K
Smiles [H+].[Na+].[Na+].[Na+].O=C([O-])C(=O)NC1=CC=C(N=NC2=CC=C(N=NC3=CC=C(N=NC=4C=C(C=5C=CC=CC5C4O)S(=O)(=O)[O-])C=6C=CC(=CC36)S(=O)(=O)[O-])C=7C=CC(=CC27)S(=O)(=O)[O-])C=C1
InChI
InChI=1/C38H25N7O13S3.3Na.H2/c46-36-27-4-2-1-3-26(27)35(61(56,57)58)19-34(36)45-43-31-14-16-33(29-18-23(60(53,54)55)10-12-25(29)31)44-42-30-13-15-32(28-17-22(59(50,51)52)9-11-24(28)30)41-40-21-7-5-20(6-8-21)39-37(47)38(48)49;;;;/h1-19,46H,(H,39,47)(H,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;1H/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H25N7O13S3
Molecular Weight 950.02
AlogP -2.74
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 338.71
Heavy Atoms 64.0

Cross References

Resources Reference
CAS NUMBER 68400-56-6
NORMAN SUSDAT
CONTENTS