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

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID60889757

Structure

InChI Key ARJJUUGHVCQXMY-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(N=NC5=CC=C(N)C=C5N)C=C4)C(N)=C2C(O)=C1N=NC=6C=CC=CC6)S(=O)(=O)[O-]
InChI
InChI=1/C34H27N9O9S3.2Na/c35-20-6-15-27(26(36)18-20)41-38-22-7-11-24(12-8-22)53(45,46)25-13-9-23(10-14-25)40-42-32-28(54(47,48)49)16-19-17-29(55(50,51)52)33(34(44)30(19)31(32)37)43-39-21-4-2-1-3-5-21;;/h1-18,44H,35-37H2,(H,47,48,49)(H,50,51,52);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H27N9O9S3
Molecular Weight 845.07
AlogP 0.9
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 320.99
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 52204-07-6
NORMAN SUSDAT
PubChem 135666545
CONTENTS