TRISODIUM 2-[[4-CHLORO-6-[[2-METHOXY-4-[(3-SULPHONATOPHENYL)AZO]PHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]BENZENE-1,4-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID70890258

Structure

InChI Key FIFKTDSXJNRBOT-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(N=NC2=CC=C(NC3=NC(Cl)=NC(=N3)NC4=CC(=CC=C4S(=O)(=O)[O-])S(=O)(=O)[O-])C(OC)=C2)C1
InChI
InChI=1/C22H18ClN7O10S3.3Na/c1-40-18-10-13(30-29-12-3-2-4-14(9-12)41(31,32)33)5-7-16(18)24-21-26-20(23)27-22(28-21)25-17-11-15(42(34,35)36)6-8-19(17)43(37,38)39;;;/h2-11H,1H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H2,24,25,26,27,28);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18ClN7O10S3
Molecular Weight 736.94
AlogP -7.0
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 274.74
Heavy Atoms 46.0

Cross References

Resources Reference
CAS NUMBER 72927-91-4
NORMAN SUSDAT
PubChem 175276
CONTENTS