TETRAPOTASSIUM 5-AMINO-9,10-DIHYDRO-9,10-DIOXO-8-[[3-SULPHONATO-4-[(SULPHONATOACETYL)AMINO]PHENYL]AMINO]ANTHRACENE-1,7-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID20233696

Structure

InChI Key DZRQYPVNVSQAIN-UHFFFAOYSA-J
Smiles [K+].[K+].[K+].[K+].O=C1C2=CC=CC(=C2C(=O)C3=C(NC4=CC=C(NC(=O)CS(=O)(=O)[O-])C(=C4)S(=O)(=O)[O-])C(=CC(N)=C13)S(=O)(=O)[O-])S(=O)(=O)[O-]
InChI
InChI=1/C22H17N3O15S4.4K/c23-11-7-15(44(38,39)40)20(19-18(11)21(27)10-2-1-3-13(42(32,33)34)17(10)22(19)28)24-9-4-5-12(14(6-9)43(35,36)37)25-16(26)8-41(29,30)31;;;;/h1-7,24H,8,23H2,(H,25,26)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H17N3O15S4
Molecular Weight 842.78
AlogP -13.21
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 333.58
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 84696-92-4
NORMAN SUSDAT
PubChem 11970853
CONTENTS