TETRASODIUM 5-(BENZOYLAMINO)-3-[[4-[[4-(BENZOYLAMINO)-2-SULPHONATOPHENYL]AZO]-2-ETHOXY-6-SULPHONATO-1-NAPHTHYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID60890247

Structure

InChI Key KRYUDSCWXSQLCB-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC=2C=C(OCC)C(N=NC=3C(O)=C4C(C=C(C=C4NC(=O)C=5C=CC=CC5)S(=O)(=O)[O-])=CC3S(=O)(=O)[O-])=C6C=CC(=CC26)S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-])C=7C=CC=CC7
InChI
InChI=1/C42H32N6O16S4.4Na/c1-2-64-34-22-32(46-45-31-16-13-26(19-35(31)67(58,59)60)43-41(50)23-9-5-3-6-10-23)30-20-27(65(52,53)54)14-15-29(30)38(34)47-48-39-36(68(61,62)63)18-25-17-28(66(55,56)57)21-33(37(25)40(39)49)44-42(51)24-11-7-4-8-12-24;;;;/h3-22,49H,2H2,1H3,(H,43,50)(H,44,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H32N6O16S4
Molecular Weight 1092.0
AlogP -6.17
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 14.0
Polar Surface Area 372.88
Heavy Atoms 72.0

Cross References

Resources Reference
CAS NUMBER 72749-84-9
NORMAN SUSDAT
CONTENTS