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

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID8068757

Structure

InChI Key YBDCRIBGAOBGMN-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C(N)C2=C(O)C(N=NC3=CC=C(N=NC4=CC=C(N=NC=5C(O)=C6C=CC(N)=CC6=CC5S(=O)(=O)[O-])C=C4)C=C3)=C(C=C2C1)S(=O)(=O)[O-]
InChI
InChI=1/C32H24N8O11S3.3Na/c33-18-1-10-24-16(11-18)13-26(53(46,47)48)29(31(24)41)39-37-21-6-2-19(3-7-21)35-36-20-4-8-22(9-5-20)38-40-30-27(54(49,50)51)14-17-12-23(52(43,44)45)15-25(34)28(17)32(30)42;;;/h1-15,41-42H,33-34H2,(H,43,44,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H24N8O11S3
Molecular Weight 858.02
AlogP -3.04
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 338.26
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 52469-76-8
NORMAN SUSDAT
PubChem 104206
CONTENTS