DISODIUM 8-[[5-[(2-BROMO-1-OXOALLYL)AMINO]-2-SULPHONATOPHENYL]AZO]-1-[(2-CHLOROPHENYL)AMINO]-9-HYDROXY-2-METHYL-1H-NAPHTH[1,2-D]IMIDAZOLE-7-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID80890229

Structure

InChI Key JTANQVPWCXDKLE-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(NC1=CC=C(C(N=NC=2C(O)=C3C(C=CC=4N=C(N(NC=5C=CC=CC5Cl)C43)C)=CC2S(=O)(=O)[O-])=C1)S(=O)(=O)[O-])C(Br)=C
InChI
InChI=1/C27H20BrClN6O8S2.2Na/c1-13(28)27(37)31-16-8-10-21(44(38,39)40)20(12-16)32-33-24-22(45(41,42)43)11-15-7-9-19-25(23(15)26(24)36)35(14(2)30-19)34-18-6-4-3-5-17(18)29;;/h3-12,34,36H,1H2,2H3,(H,31,37)(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H20BrClN6O8S2
Molecular Weight 777.93
AlogP -0.68
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 221.79
Heavy Atoms 47.0

Cross References

Resources Reference
CAS NUMBER 72496-91-4
NORMAN SUSDAT
PubChem 175074
CONTENTS