SODIUM 1-[4-(CHLOROACETAMIDO)PHENYL] 2-[[2-AMINO-6-[[ETHYL(4-SULPHONATOPHENYL)AMINO]SULPHONYL]-8-HYDROXY-1-NAPHTHYL]AZO]BENZENESULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50920224

Structure

InChI Key SJTMOIQQBWWNMR-UHFFFAOYSA-M
Smiles [Na+].O=C(NC1=CC=C(OS(=O)(=O)C=2C=CC=CC2N=NC3=C(N)C=CC4=CC(=CC(O)=C43)S(=O)(=O)N(C5=CC=C(C=C5)S(=O)(=O)[O-])CC)C=C1)CCl
InChI
InChI=1/C32H28ClN5O10S3.Na/c1-2-38(22-10-14-24(15-11-22)50(43,44)45)49(41,42)25-17-20-7-16-26(34)32(31(20)28(39)18-25)37-36-27-5-3-4-6-29(27)51(46,47)48-23-12-8-21(9-13-23)35-30(40)19-33;/h3-18,39H,2,19,34H2,1H3,(H,35,40)(H,43,44,45);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H28ClN5O10S3
Molecular Weight 795.05
AlogP 2.32
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 238.02
Heavy Atoms 52.0

Cross References

Resources Reference
CAS NUMBER 90697-54-4
NORMAN SUSDAT
PubChem 135570502
CONTENTS