TRISODIUM 2-[[4-[[4-[[4-CHLORO-6-(2-ETHOXYETHOXY)-1,3,5-TRIAZIN-2-YL]AMINO]-5-SULPHONATO-1-NAPHTHYL]AZO]-2,5-DIMETHYLPHENYL]AZO]BENZENE-1,4-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50890130

Structure

InChI Key DOUWVCGSSDIRFI-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C(N=NC2=CC(=C(N=NC=3C=CC(NC=4N=C(Cl)N=C(N4)OCCOCC)=C5C3C=CC=C5S(=O)(=O)[O-])C=C2C)C)=C1)S(=O)(=O)[O-]
InChI
InChI=1/C31H29ClN8O11S3.3Na/c1-4-50-12-13-51-31-35-29(32)34-30(36-31)33-22-10-9-21(20-6-5-7-27(28(20)22)54(47,48)49)37-38-23-14-18(3)24(15-17(23)2)39-40-25-16-19(52(41,42)43)8-11-26(25)53(44,45)46;;;/h5-11,14-16H,4,12-13H2,1-3H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,33,34,35,36);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H29ClN8O11S3
Molecular Weight 886.03
AlogP -3.57
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 293.43
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 71033-20-0
NORMAN SUSDAT
PubChem 172714
CONTENTS