DISODIUM 1-AMINO-4-[[3-[[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)METHYLAMINO]METHYL]-4-METHOXYSULPHONATOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID80890209

Structure

InChI Key FSVQGFGIZGYRLT-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC4=CC=C(OC)C(=C4S(=O)(=O)[O-])CN(C=5N=C(F)N=C(F)C5Cl)C
InChI
InChI=1/C27H20ClF2N5O9S2.2Na/c1-35(26-20(28)25(29)33-27(30)34-26)10-13-16(44-2)8-7-14(24(13)46(41,42)43)32-15-9-17(45(38,39)40)21(31)19-18(15)22(36)11-5-3-4-6-12(11)23(19)37;;/h3-9,32H,10,31H2,1-2H3,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H20ClF2N5O9S2
Molecular Weight 739.0
AlogP -3.03
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 224.84
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 72243-89-1
NORMAN SUSDAT
PubChem 166262
CONTENTS