TETRASODIUM 4-AMINO-5-HYDROXY-6-[[2-METHOXY-5-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-3-[[4-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID30890431

Structure

InChI Key GJPONJURWYSMLN-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C1=CC=C(N=NC=2C(N)=C3C(O)=C(N=NC4=CC(=CC=C4OC)S(=O)(=O)CCOS(=O)(=O)[O-])C(=CC3=CC2S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1
InChI
InChI=1/C27H27N5O20S6.4Na/c1-50-20-7-6-18(54(36,37)11-9-52-58(47,48)49)14-19(20)30-32-26-22(56(41,42)43)13-15-12-21(55(38,39)40)25(24(28)23(15)27(26)33)31-29-16-2-4-17(5-3-16)53(34,35)10-8-51-57(44,45)46;;;;/h2-7,12-14,33H,8-11,28H2,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H27N5O20S6
Molecular Weight 1020.89
AlogP -11.0
Hydrogen Bond Acceptor 24.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 17.0
Polar Surface Area 420.46
Heavy Atoms 62.0

Cross References

Resources Reference
CAS NUMBER 93951-21-4
NORMAN SUSDAT
PubChem 135666634
CONTENTS