DISODIUM 1-AMINO-9,10-DIHYDRO-9,10-DIOXO-4-[[3-SULPHONATO-4-[(2,5,6-TRICHLOROPYRIMIDIN-4-YL)AMINO]PHENYL]AMINO]ANTHRACENE-2-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID30890178

Structure

InChI Key FYMOBWPMQLSRNE-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=CC=C(NC=5N=C(Cl)N=C(Cl)C5Cl)C(=C4)S(=O)(=O)[O-])=C13)S(=O)(=O)[O-]
InChI
InChI=1/C24H14Cl3N5O8S2.2Na/c25-18-22(26)31-24(27)32-23(18)30-12-6-5-9(7-14(12)41(35,36)37)29-13-8-15(42(38,39)40)19(28)17-16(13)20(33)10-3-1-2-4-11(10)21(17)34;;/h1-8,29H,28H2,(H,30,31,32)(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H14Cl3N5O8S2
Molecular Weight 712.9
AlogP -2.48
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 227.63
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 72139-12-9
NORMAN SUSDAT
PubChem 174922
CONTENTS