PENTASODIUM 5-[[3-[[[4-[[4-[[8-[(3-AMINOBENZOYL)AMINO]-1-HYDROXY-3,6-DISULPHONATO-2-NAPHTHYL]AZO]-3-METHOXY-7-SULPHONATO-1-NAPHTHYL]AZO]-3-SULPHONATOPHENYL]AMINO]CARBONYL]PHENYL]AZO]SALICYLATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID7072042

Structure

InChI Key GWUTVSJRONXQFI-UHFFFAOYSA-I
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=CC(=C2)C(=O)NC3=CC=C(N=NC=4C=C(OC)C(N=NC=5C(O)=C6C(C=C(C=C6NC(=O)C=7C=CC=C(N)C7)S(=O)(=O)[O-])=CC5S(=O)(=O)[O-])=C8C=CC(=CC48)S(=O)(=O)[O-])C(=C3)S(=O)(=O)[O-])=CC=C1O
InChI
InChI=1/C48H35N9O19S4.5Na/c1-76-39-22-36(55-54-35-12-8-27(19-40(35)79(70,71)72)50-46(60)24-5-3-7-28(15-24)52-53-29-9-13-38(58)34(18-29)48(62)63)33-20-30(77(64,65)66)10-11-32(33)43(39)56-57-44-41(80(73,74)75)17-25-16-31(78(67,68)69)21-37(42(25)45(44)59)51-47(61)23-4-2-6-26(49)14-23;;;;;/h2-22,58-59H,49H2,1H3,(H,50,60)(H,51,61)(H,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75);;;;;/q;5*+1/p-5

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H35N9O19S4
Molecular Weight 1279.0
AlogP -9.78
Hydrogen Bond Acceptor 24.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 16.0
Polar Surface Area 483.98
Heavy Atoms 85.0

Cross References

Resources Reference
CAS NUMBER 70209-90-4
NORMAN SUSDAT
CONTENTS