DISODIUM 2,5-DICHLORO-4-[4-[[3-[[4-CHLORO-6-(2-ETHOXYETHOXY)-1,3,5-TRIAZIN-2-YL]AMINO]-6-SULPHONATOPHENYL]AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00890206

Structure

InChI Key JIWBAHACOXXAQD-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC=3N=C(Cl)N=C(N3)OCCOCC)C4=CC(Cl)=C(C=C4Cl)S(=O)(=O)[O-]
InChI
InChI=1/C23H21Cl3N8O9S2.2Na/c1-3-42-6-7-43-23-29-21(26)28-22(30-23)27-12-4-5-17(44(36,37)38)15(8-12)31-32-19-11(2)33-34(20(19)35)16-9-14(25)18(10-13(16)24)45(39,40)41;;/h4-5,8-10,19H,3,6-7H2,1-2H3,(H,36,37,38)(H,39,40,41)(H,27,28,29,30);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H21Cl3N8O9S2
Molecular Weight 765.96
AlogP -2.9
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 244.18
Heavy Atoms 47.0

Cross References

Resources Reference
CAS NUMBER 72214-19-8
NORMAN SUSDAT
PubChem 174979
CONTENTS