TRISODIUM 2-[4-[[6-[[[[4-(ACETAMIDO)PHENYL]AMINO]CARBONYL]AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]-3-SULPHONATOPHENYL]-6-METHYLBENZOTHIAZOLE-7-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID40889432

Structure

InChI Key JWFOTJIXWCVMRP-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C(NC1=CC=C(C=C1)NC(=O)C)NC=2C=CC=3C(C2)=CC(=C(N=NC4=CC=C(C=C4S(=O)(=O)[O-])C5=NC6=CC=C(C(=C6S5)S(=O)(=O)[O-])C)C3O)S(=O)(=O)[O-]
InChI
InChI=1/C33H26N6O12S4.3Na/c1-16-3-11-25-30(31(16)55(49,50)51)52-32(37-25)18-4-12-24(26(14-18)53(43,44)45)38-39-28-27(54(46,47)48)15-19-13-22(9-10-23(19)29(28)41)36-33(42)35-21-7-5-20(6-8-21)34-17(2)40;;;/h3-15,41H,1-2H3,(H,34,40)(H2,35,36,42)(H,43,44,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H26N6O12S4
Molecular Weight 891.99
AlogP -3.62
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 303.16
Heavy Atoms 58.0

Cross References

Resources Reference
CAS NUMBER 6417-31-8
NORMAN SUSDAT
CONTENTS