DISODIUM 4,4'-[(4,6-DIHYDROXY-1,3-PHENYLENE)BIS(AZO)]BISNAPHTHALENE-1-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00890286

Structure

InChI Key XWZDSUWTMPTODR-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC=2C=C(N=NC3=CC=C(C=4C=CC=CC34)S(=O)(=O)[O-])C(O)=CC2O)C=5C=CC=CC51
InChI
InChI=1/C26H18N4O8S2.2Na/c31-23-14-24(32)22(30-28-20-10-12-26(40(36,37)38)18-8-4-2-6-16(18)20)13-21(23)29-27-19-9-11-25(39(33,34)35)17-7-3-1-5-15(17)19;;/h1-14,31-32H,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H18N4O8S2
Molecular Weight 622.02
AlogP -0.53
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 204.3
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 73309-47-4
NORMAN SUSDAT
PubChem 166420
CONTENTS