DISODIUM 4-[[5-[(3-AMINO-4-NITROPHENYL)AZO]-2,4-DIHYDROXYPHENYL]AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID30890294

Structure

InChI Key RCNAWNKHHOLLOE-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C=C(N=NC=3C=C(C=C4C=C(C=C(O)C34)S(=O)(=O)[O-])S(=O)(=O)[O-])C(O)=CC2O)C=C1N
InChI
InChI=1/C22H16N6O11S2.2Na/c23-14-5-11(1-2-18(14)28(32)33)24-25-15-8-16(20(30)9-19(15)29)26-27-17-6-12(40(34,35)36)3-10-4-13(41(37,38)39)7-21(31)22(10)17;;/h1-9,29-31H,23H2,(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H17N6O11S2
Molecular Weight 648.0
AlogP -2.48
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 293.69
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 72828-77-4
NORMAN SUSDAT
CONTENTS