DISODIUM 3(OR 4)-[[6,7-DICHLORO-4-[(2,6-DIMETHYLSULPHONATOPHENYL)AMINO]-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL]AMINO]-2,4(OR 3,5)-DIMETHYLBENZENESULPHONATE

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

Structure

InChI Key CHVFVGBVVVTYNJ-UHFFFAOYSA-N
Smiles [Na+].[Na+].Cc1ccc(c(C)c1Nc2ccc(Nc3c(C)ccc(c3C)[S]([O-])(=O)=O)c4C(=O)c5cc(Cl)c(Cl)cc5C(=O)c24)[S]([O-])(=O)=O
InChI
InChI=1S/C30H24Cl2N2O8S2/c1-13-5-9-23(43(37,38)39)15(3)27(13)33-21-7-8-22(34-28-14(2)6-10-24(16(28)4)44(40,41)42)26-25(21)29(35)17-11-19(31)20(32)12-18(17)30(26)36/h5-12,33-34H,1-4H3,(H,37,38,39)(H,40,41,42)

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H24Cl2N2O8S2
Molecular Weight 674.04
AlogP 6.98
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 166.94
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 72187-21-4
NORMAN SUSDAT
CONTENTS