TRISODIUM 6-AMINO-5-[[5-[[5-[(5-CHLORO-2,6-DIFLUOROPYRIMIDIN-4-YL)AMINO]-2-SULPHONATOPHENYL]AMINO]-2-SULPHONATOPHENYL]AZO]NAPHTHALENE-1-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID40890189

Structure

InChI Key CQZKCYGIFGZYRT-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C=C1N=NC=2C(N)=CC=C3C2C=CC=C3S(=O)(=O)[O-])NC4=CC(=CC=C4S(=O)(=O)[O-])NC=5N=C(F)N=C(F)C5Cl
InChI
InChI=1/C26H18ClF2N7O9S3.3Na/c27-22-24(28)33-26(29)34-25(22)32-13-5-8-20(47(40,41)42)17(10-13)31-12-4-9-21(48(43,44)45)18(11-12)35-36-23-15-2-1-3-19(46(37,38)39)14(15)6-7-16(23)30;;;/h1-11,31H,30H2,(H,32,33,34)(H,37,38,39)(H,40,41,42)(H,43,44,45);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H18ClF2N7O9S3
Molecular Weight 806.94
AlogP -4.81
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 275.41
Heavy Atoms 51.0

Cross References

Resources Reference
CAS NUMBER 72152-51-3
NORMAN SUSDAT
PubChem 174939
CONTENTS