DISODIUM 5-[[4-[[4-[[6-[(4-AMINO-3-METHYLBENZOYL)AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]-3-METHYLBENZOYL]AMINO]PHENYL]AZO]SALICYLATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID30890198

Structure

InChI Key GTOPKYLHZFSSLQ-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2)NC(=O)C3=CC=C(N=NC=4C(O)=C5C=CC(=CC5=CC4S(=O)(=O)[O-])NC(=O)C6=CC=C(N)C(=C6)C)C(=C3)C)=CC=C1O
InChI
InChI=1/C39H31N7O9S.2Na/c1-20-15-22(3-12-31(20)40)38(50)42-27-9-11-29-24(17-27)18-34(56(53,54)55)35(36(29)48)46-45-32-13-4-23(16-21(32)2)37(49)41-25-5-7-26(8-6-25)43-44-28-10-14-33(47)30(19-28)39(51)52;;/h3-19,47-48H,40H2,1-2H3,(H,41,49)(H,42,50)(H,51,52)(H,53,54,55);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H31N7O9S
Molecular Weight 817.15
AlogP 2.24
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 10.0
Polar Surface Area 278.43
Heavy Atoms 58.0

Cross References

Resources Reference
CAS NUMBER 72152-67-1
NORMAN SUSDAT
CONTENTS