DISODIUM 4-AMINO-3-[[4-[[[4-[(2-AMINO-4-HYDROXYPHENYL)AZO]PHENYL]AMINO]CARBONYL]PHENYL]AZO]-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID70889743

Structure

InChI Key BPCUDXGMRQEISH-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(NC1=CC=C(N=NC2=CC=C(O)C=C2N)C=C1)C3=CC=C(N=NC=4C(N)=C5C(C=C(C(N=NC=6C=CC=CC6)=C5O)S(=O)(=O)[O-])=CC4S(=O)(=O)[O-])C=C3
InChI
InChI=1/C35H27N9O9S2.2Na/c36-26-18-25(45)14-15-27(26)42-39-24-12-10-21(11-13-24)38-35(47)19-6-8-23(9-7-19)41-43-32-28(54(48,49)50)16-20-17-29(55(51,52)53)33(34(46)30(20)31(32)37)44-40-22-4-2-1-3-5-22;;/h1-18,45-46H,36-37H2,(H,38,47)(H,48,49,50)(H,51,52,53);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H27N9O9S2
Molecular Weight 825.1
AlogP 1.54
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 10.0
Polar Surface Area 313.65
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 43151-71-9
NORMAN SUSDAT
CONTENTS