DISODIUM 4,4'-[(4,6-DIAMINO-1,3-PHENYLENE)BIS(AZO)]BIS[BENZENESULPHONATE]

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID30873168

Structure

InChI Key DMWRQJGVKMKHJS-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC=2C=C(N=NC3=CC=C(C=C3)S(=O)(=O)[O-])C(N)=CC2N)C=C1
InChI
InChI=1/C18H16N6O6S2.2Na/c19-15-9-16(20)18(24-22-12-3-7-14(8-4-12)32(28,29)30)10-17(15)23-21-11-1-5-13(6-2-11)31(25,26)27;;/h1-10H,19-20H2,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16N6O6S2
Molecular Weight 520.02
AlogP -2.5
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 215.88
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 16386-21-3
NORMAN SUSDAT
PubChem 146289
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