TETRASODIUM 7-[[6-[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]NAPHTHALENE-1,3,6-TRISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID10890156

Structure

InChI Key VNDOWZLMZGGEFM-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC=3C(O)=C4C=CC(=CC4=CC3S(=O)(=O)[O-])NC=5N=C(F)N=C(F)C5Cl)C=C2C(=C1)S(=O)(=O)[O-])S(=O)(=O)[O-]
InChI
InChI=1/C24H14ClF2N5O13S4.4Na/c25-19-22(26)29-24(27)30-23(19)28-11-1-2-13-9(3-11)6-18(49(43,44)45)20(21(13)33)32-31-15-8-14-10(5-17(15)48(40,41)42)4-12(46(34,35)36)7-16(14)47(37,38)39;;;;/h1-8,33H,(H,28,29,30)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H14ClF2N5O13S4
Molecular Weight 868.84
AlogP -9.08
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 311.56
Heavy Atoms 53.0

Cross References

Resources Reference
CAS NUMBER 71720-91-7
NORMAN SUSDAT
CONTENTS