TETRASODIUM 3-[[1-HYDROXY-6-[[[[4-[(8-HYDROXY-3,6-DISULPHONATO-1-NAPHTHYL)AZO]-2-METHOXY-5-METHYLPHENYL]AMINO]CARBONYL]AMINO]-3-SULPHONATO-2-NAPHTHYL]AZO]-P-ANISATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID80890168

Structure

InChI Key AGVQRJZBHGGNJE-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C([O-])C1=CC=C(OC)C(N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC(=O)NC4=CC(=C(N=NC=5C=C(C=C6C=C(C=C(O)C56)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C4OC)C)=C1
InChI
InChI=1/C37H30N6O16S3.4Na/c1-17-8-26(31(59-3)16-25(17)40-42-28-14-22(60(49,50)51)10-20-11-23(61(52,53)54)15-29(44)33(20)28)39-37(48)38-21-5-6-24-19(9-21)13-32(62(55,56)57)34(35(24)45)43-41-27-12-18(36(46)47)4-7-30(27)58-2;;;;/h4-16,44-45H,1-3H3,(H,46,47)(H2,38,39,48)(H,49,50,51)(H,52,53,54)(H,55,56,57);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H30N6O16S3
Molecular Weight 998.02
AlogP -8.12
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 364.71
Heavy Atoms 66.0

Cross References

Resources Reference
CAS NUMBER 71873-47-7
NORMAN SUSDAT
CONTENTS