DISODIUM 1-AMINO-4-((2-(((5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO)METHYL)-4-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 DTXSID70232992

Structure

InChI Key GUVLYNFQTSNHHF-UHFFFAOYSA-L
Smiles [Na+].[Na+].Cc1cc(CNc2nc(F)nc(F)c2Cl)c(Nc2cc(c(N)c3c2C(=O)c2c(cccc2)C3=O)S(=O)(=O)[O-])cc1S(=O)(=O)[O-]
InChI
InChI=1S/C26H18ClF2N5O8S2/c1-10-6-11(9-31-25-20(27)24(28)33-26(29)34-25)14(7-16(10)43(37,38)39)32-15-8-17(44(40,41)42)21(30)19-18(15)22(35)12-4-2-3-5-13(12)23(19)36/h2-8,32H,9,30H2,1H3,(H,31,33,34)(H,37,38,39)(H,40,41,42)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H18Cl1F2N5O8S2
Molecular Weight 665.03
AlogP 3.35
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 221.97
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 84100-75-4
NORMAN SUSDAT
PubChem 11970798
ChemSpider 10144179.0
CONTENTS