TETRASODIUM 4,5-DIHYDROXY-3-[(8-HYDROXY-3,6-DISULPHONATO-1-NAPHTHYL)AZO]NAPHTHALENE-2,7-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID1068647

Structure

InChI Key BYOASQSUNKYWNG-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C(O)C2=C(N=NC=3C(O)=C4C(O)=CC(=CC4=CC3S(=O)(=O)[O-])S(=O)(=O)[O-])C=C(C=C2C1)S(=O)(=O)[O-]
InChI
InChI=1/C20H14N2O15S4.4Na/c23-14-6-11(39(29,30)31)2-8-1-10(38(26,27)28)5-13(17(8)14)21-22-19-16(41(35,36)37)4-9-3-12(40(32,33)34)7-15(24)18(9)20(19)25;;;;/h1-7,23-25H,(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H14N2O15S4
Molecular Weight 737.86
AlogP -11.71
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 314.21
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 51550-25-5
NORMAN SUSDAT
PubChem 103900
CONTENTS