TRISODIUM 4-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULPHONATO-1-ANTHRYL)AMINO]-6-[(2,5,6-TRICHLOROPYRIMIDIN-4-YL)AMINO]BENZENE-1,3-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID60890181

Structure

InChI Key KGWYMHSWTWJPQV-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=CC(NC=5N=C(Cl)N=C(Cl)C5Cl)=C(C=C4S(=O)(=O)[O-])S(=O)(=O)[O-])=C13)S(=O)(=O)[O-]
InChI
InChI=1/C24H14Cl3N5O11S3.3Na/c25-18-22(26)31-24(27)32-23(18)30-11-5-10(13(44(35,36)37)7-14(11)45(38,39)40)29-12-6-15(46(41,42)43)19(28)17-16(12)20(33)8-3-1-2-4-9(8)21(17)34;;;/h1-7,29H,28H2,(H,30,31,32)(H,35,36,37)(H,38,39,40)(H,41,42,43);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H14Cl3N5O11S3
Molecular Weight 814.84
AlogP -6.57
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 284.83
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 72139-16-3
NORMAN SUSDAT
PubChem 174926
CONTENTS