DISODIUM 4,5-DIHYDROXY-3-(P-NITROPHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID0060278

Structure

InChI Key AXUUHWJXDWBCSG-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(O)=C3C(O)=CC(=CC3=CC2S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1
InChI
InChI=1/C16H11N3O10S2.2Na/c20-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-9-1-3-10(4-2-9)19(22)23;;/h1-7,20-21H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H12N3O10S2
Molecular Weight 512.95
AlogP -4.19
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 222.72
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 548-80-1
NORMAN SUSDAT
CONTENTS