DISODIUM 7-AMINO-4-HYDROXY-3-[(2-HYDROXY-5-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE

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

Structure

InChI Key WYSVXQWKMJTQHW-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC=C(O)C(N=NC=2C(O)=C3C=CC(N)=CC3=CC2S(=O)(=O)[O-])=C1
InChI
InChI=1/C16H13N3O8S2.2Na/c17-9-1-3-11-8(5-9)6-14(29(25,26)27)15(16(11)21)19-18-12-7-10(28(22,23)24)2-4-13(12)20;;/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13N3O8S2
Molecular Weight 482.98
AlogP -4.51
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 205.6
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 93805-44-8
NORMAN SUSDAT
PubChem 110566
CONTENTS