TRISODIUM 5-AMINO-3-[[4-[[4-[(2-AMINO-8-HYDROXY-6-SULPHONATO-1-NAPHTHYL)AZO]BENZOYL]AMINO]PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID10890419

Structure

InChI Key SNPQCBOTHNEHBK-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC=2C(O)=C3C(N)=CC(=CC3=CC2S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1)C4=CC=C(N=NC5=C(N)C=CC6=CC(=CC(O)=C65)S(=O)(=O)[O-])C=C4
InChI
InChI=1/C33H25N7O12S3.3Na/c34-24-10-3-17-11-23(54(47,48)49)15-26(41)29(17)30(24)39-37-20-4-1-16(2-5-20)33(43)36-19-6-8-21(9-7-19)38-40-31-27(55(50,51)52)13-18-12-22(53(44,45)46)14-25(35)28(18)32(31)42;;;/h1-15,41-42H,34-35H2,(H,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H25N7O12S3
Molecular Weight 873.02
AlogP -4.67
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 9.0
Polar Surface Area 346.13
Heavy Atoms 58.0

Cross References

Resources Reference
CAS NUMBER 85721-13-7
NORMAN SUSDAT
CONTENTS