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

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID9067489

Structure

InChI Key JNWGHPWKVDMXIB-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C(O)C=2C(C1)=CC(=C(N=NC3=CC=C4C=C(C=C(C4=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])C2O)S(=O)(=O)[O-]
InChI
InChI=1/C20H14N2O14S4.4Na/c23-15-7-12(37(25,26)27)4-10-5-17(40(34,35)36)19(20(24)18(10)15)22-21-11-2-1-9-3-13(38(28,29)30)8-16(14(9)6-11)39(31,32)33;;;;/h1-8,23-24H,(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H14N2O14S4
Molecular Weight 721.86
AlogP -11.13
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 293.98
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 29637-28-3
NORMAN SUSDAT
PubChem 122436
CONTENTS