TRISODIUM 4-[[4-[(CHLOROACETYL)AMINO]PHENYL]AZO]-4'-[(1-HYDROXY-4-SULPHONATO-2-NAPHTHYL)AZO]-5,5'-DIMETHYL[1,1'-BIPHENYL]-2,2'-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID90890159

Structure

InChI Key YNJRXWQXVAMJNY-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC=2C=C(C(=CC2C)C3=CC(=C(N=NC=4C=C(C=5C=CC=CC5C4O)S(=O)(=O)[O-])C=C3S(=O)(=O)[O-])C)S(=O)(=O)[O-])C=C1)CCl
InChI
InChI=1/C32H26ClN5O11S3.3Na/c1-17-11-23(29(51(44,45)46)13-25(17)36-35-20-9-7-19(8-10-20)34-31(39)16-33)24-12-18(2)26(14-30(24)52(47,48)49)37-38-27-15-28(50(41,42)43)21-5-3-4-6-22(21)32(27)40;;;/h3-15,40H,16H2,1-2H3,(H,34,39)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H26ClN5O11S3
Molecular Weight 852.99
AlogP -2.73
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 270.37
Heavy Atoms 55.0

Cross References

Resources Reference
CAS NUMBER 71720-94-0
NORMAN SUSDAT
PubChem 166187
CONTENTS