DISODIUM 7-[[4-(ETHYLPHENYLAMINO)-6-FLUORO-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(4-METHOXY-2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID30890097

Structure

InChI Key RVHUTHFCUQUEQH-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC(OC)=CC=C1N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC4=NC(F)=NC(=N4)N(C=5C=CC=CC5)CC
InChI
InChI=1/C28H24FN7O8S2.2Na/c1-3-36(18-7-5-4-6-8-18)28-32-26(29)31-27(33-28)30-17-9-11-20-16(13-17)14-23(46(41,42)43)24(25(20)37)35-34-21-12-10-19(44-2)15-22(21)45(38,39)40;;/h4-15,37H,3H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,30,31,32,33);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H24FN7O8S2
Molecular Weight 713.08
AlogP -1.28
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 222.52
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 70833-38-4
NORMAN SUSDAT
PubChem 166147
CONTENTS