DISODIUM HYDROGEN 2-[[1-[4-[2-(4-AMINO-2-SULPHONATOPHENYL)VINYL]-3-SULPHONATOPHENYL]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]BENZOATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00889958

Structure

InChI Key WYUMVBKVYIOELZ-BDQCPVHUSA-L
Smiles [H+].[Na+].[Na+].O=C([O-])C=1C=CC=CC1N=NC2C(=O)N(N=C2C)C3=CC=C(C=CC4=CC=C(N)C=C4S(=O)(=O)[O-])C(=C3)S(=O)(=O)[O-]
InChI
InChI=1/C25H21N5O9S2.2Na.H2/c1-14-23(28-27-20-5-3-2-4-19(20)25(32)33)24(31)30(29-14)18-11-9-16(22(13-18)41(37,38)39)7-6-15-8-10-17(26)12-21(15)40(34,35)36;;;/h2-13,23H,26H2,1H3,(H,32,33)(H,34,35,36)(H,37,38,39);;;1H/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H21N5O9S2
Molecular Weight 644.05
AlogP -4.26
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 237.94
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 68227-65-6
NORMAN SUSDAT
CONTENTS