TRISODIUM 2-[4-[2-[4-[(HEXAHYDRO-2,4,6-TRIOXOPYRIMIDIN-5-YL)AZO]-2-SULPHONATOPHENYL]VINYL]-3-SULPHONATOPHENYL]-2H-NAPHTHO[1,2-D]TRIAZOLE-5-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID80890340

Structure

InChI Key AMPKWFMDRHLIFQ-QBQCNTLMSA-K
Smiles [Na+].[Na+].[Na+].O=C1NC(=O)C(N=NC2=CC=C(C=CC3=CC=C(C=C3S(=O)(=O)[O-])N4N=C5C=C(C6=CC=CC=C6C5=N4)S(=O)(=O)[O-])C(=C2)S(=O)(=O)[O-])C(=O)N1
InChI
InChI=1/C28H19N7O12S3.3Na/c36-26-25(27(37)30-28(38)29-26)32-31-16-9-7-14(21(11-16)48(39,40)41)5-6-15-8-10-17(12-22(15)49(42,43)44)35-33-20-13-23(50(45,46)47)18-3-1-2-4-19(18)24(20)34-35;;;/h1-13,25H,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,29,30,36,37,38);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H19N7O12S3
Molecular Weight 806.97
AlogP -7.74
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 309.28
Heavy Atoms 53.0

Cross References

Resources Reference
CAS NUMBER 73398-81-9
NORMAN SUSDAT
CONTENTS