TRISODIUM 2-[[2-AMINO-5-HYDROXY-6-[[4'-[(2-HYDROXY-6-SULPHONATO-1-NAPHTHYL)AZO]-3,3'-DIMETHOXY[1,1'-BIPHENYL]-4-YL]AZO]-7-SULPHONATO-1-NAPHTHYL]AZO]-5-NITROBENZOATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID2072384

Structure

InChI Key BALFZTQCTLFCIQ-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C([O-])C1=CC(=CC=C1N=NC2=C(N)C=CC3=C(O)C(N=NC4=CC=C(C=C4OC)C5=CC=C(N=NC6=C(O)C=CC7=CC(=CC=C76)S(=O)(=O)[O-])C(OC)=C5)=C(C=C23)S(=O)(=O)[O-])[N+](=O)[O-]
InChI
InChI=1/C41H30N8O14S2.3Na/c1-62-34-16-20(3-11-31(34)44-47-38-25-8-7-24(64(56,57)58)15-22(25)5-14-33(38)50)21-4-12-32(35(17-21)63-2)45-48-39-36(65(59,60)61)19-27-26(40(39)51)9-10-29(42)37(27)46-43-30-13-6-23(49(54)55)18-28(30)41(52)53;;;/h3-19,50-51H,42H2,1-2H3,(H,52,53)(H,56,57,58)(H,59,60,61);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H31N8O14S2
Molecular Weight 988.08
AlogP -1.57
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 13.0
Polar Surface Area 356.77
Heavy Atoms 68.0

Cross References

Resources Reference
CAS NUMBER 71566-41-1
NORMAN SUSDAT
PubChem 25040020
CONTENTS