TRISODIUM 5-[[2,4-DIHYDROXY-5-[[4-[(4-NITRO-2-SULPHONATOPHENYL)AMINO]PHENYL]AZO]PHENYL]AZO]-8-[[4-[(4-NITRO-2-SULPHONATOPHENYL)AMINO]PHENYL]AZO]NAPHTHALENESULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID90890230

Structure

InChI Key VEDGYUBAJVJFKL-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(NC2=CC=C(N=NC=3C=CC(N=NC4=CC(N=NC5=CC=C(C=C5)NC6=CC=C(C=C6S(=O)(=O)[O-])[N+](=O)[O-])=C(O)C=C4O)=C7C=CC=C(C37)S(=O)(=O)[O-])C=C2)C(=C1)S(=O)(=O)[O-]
InChI
InChI=1/C40H28N10O15S3.3Na/c51-35-21-36(52)34(20-33(35)47-44-25-10-6-23(7-11-25)42-31-15-13-27(50(55)56)19-39(31)68(63,64)65)48-45-29-16-17-32(40-28(29)2-1-3-37(40)66(57,58)59)46-43-24-8-4-22(5-9-24)41-30-14-12-26(49(53)54)18-38(30)67(60,61)62;;;/h1-21,41-42,51-52H,(H,57,58,59)(H,60,61,62)(H,63,64,65);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H30N10O15S3
Molecular Weight 1050.04
AlogP -0.05
Hydrogen Bond Acceptor 21.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 15.0
Polar Surface Area 396.56
Heavy Atoms 71.0

Cross References

Resources Reference
CAS NUMBER 72496-92-5
NORMAN SUSDAT
PubChem 25047351
CONTENTS