DISODIUM 1-AMINO-4-[[3-[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]-2-METHYL-5-SULPHONATOPHENYL]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 DTXSID20890182

Structure

InChI Key ZNJIJUTZYLARBY-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=CC(=CC(NC=5N=C(F)N=C(F)C5Cl)=C4C)S(=O)(=O)[O-])=C13)S(=O)(=O)[O-]
InChI
InChI=1/C25H16ClF2N5O8S2.2Na/c1-9-13(6-10(42(36,37)38)7-14(9)31-24-19(26)23(27)32-25(28)33-24)30-15-8-16(43(39,40)41)20(29)18-17(15)21(34)11-4-2-3-5-12(11)22(18)35;;/h2-8,30H,29H2,1H3,(H,31,32,33)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H16ClF2N5O8S2
Molecular Weight 694.97
AlogP -3.2
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 227.63
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 72139-17-4
NORMAN SUSDAT
PubChem 166224
CONTENTS