TRISODIUM 8-[[4-[(4-AMINOPHENYL)AZO]-6-SULPHONATONAPHTHYL]AZO]-5-[(2-HYDROXY-7-SULPHONATONAPHTHYL)AZO]NAPHTHALENE-2-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID40889957

Structure

InChI Key HVSPKSXGBRIJIN-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC3=CC=C(N=NC4=C(O)C=CC5=CC=C(C=C54)S(=O)(=O)[O-])C=6C=CC(=CC36)S(=O)(=O)[O-])=CC=C(N=NC7=CC=C(N)C=C7)C2C1
InChI
InChI=1/C36H25N7O10S3.3Na/c37-21-3-5-22(6-4-21)38-39-33-14-12-31(26-10-8-24(18-29(26)33)55(48,49)50)40-41-34-15-13-32(27-11-9-25(19-30(27)34)56(51,52)53)42-43-36-28-17-23(54(45,46)47)7-1-20(28)2-16-35(36)44;;;/h1-19,44H,37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H25N7O10S3
Molecular Weight 877.03
AlogP -0.88
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 292.01
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 68227-44-1
NORMAN SUSDAT
CONTENTS