TETRASODIUM 4-AMINO-6-[[2,5-DIMETHOXY-4-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-5-HYDROXY-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 DTXSID20904319

Structure

InChI Key HFPRJSOAOWITGC-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=NC=4C=C(OC)C(=CC4OC)S(=O)(=O)CCOS(=O)(=O)[O-])C(=CC3=CC2S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1
InChI
InChI=1/C28H29N5O21S6.4Na/c1-51-19-14-21(56(37,38)10-8-54-60(48,49)50)20(52-2)13-18(19)31-33-27-23(58(42,43)44)12-15-11-22(57(39,40)41)26(25(29)24(15)28(27)34)32-30-16-3-5-17(6-4-16)55(35,36)9-7-53-59(45,46)47;;;;/h3-6,11-14,34H,7-10,29H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H29N5O21S6
Molecular Weight 1050.9
AlogP -10.99
Hydrogen Bond Acceptor 25.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 18.0
Polar Surface Area 429.69
Heavy Atoms 64.0

Cross References

Resources Reference
CAS NUMBER 84229-70-9
NORMAN SUSDAT
PubChem 135718391
CONTENTS