TRISODIUM 4-[[1-HYDROXY-6-[[[(5-HYDROXY-7-SULPHONATO-2-NAPHTHYL)AMINO]CARBONYL]AMINO]-3-SULPHONATO-2-NAPHTHYL]AZO]BENZOATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID60889838

Structure

InChI Key HNRZVEBLTQZBGJ-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C([O-])C1=CC=C(N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC(=O)NC=4C=CC5=C(O)C=C(C=C5C4)S(=O)(=O)[O-])C=C1
InChI
InChI=1/C28H20N4O11S2.3Na/c33-23-13-20(44(38,39)40)11-15-9-18(5-7-21(15)23)29-28(37)30-19-6-8-22-16(10-19)12-24(45(41,42)43)25(26(22)34)32-31-17-3-1-14(2-4-17)27(35)36;;;/h1-13,33-34H,(H,35,36)(H2,29,30,37)(H,38,39,40)(H,41,42,43);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H20N4O11S2
Molecular Weight 718.0
AlogP -5.93
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 260.84
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 65072-26-6
NORMAN SUSDAT
CONTENTS