DISODIUM P-[4,5-DIHYDRO-4-[[4-METHOXY-3-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-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 DTXSID10890176

Structure

InChI Key DLVXYSKVSXWEFE-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC=C(OC)C(=C2)S(=O)(=O)CCOS(=O)(=O)[O-])C3=CC=C(C=C3)S(=O)(=O)[O-]
InChI
InChI=1/C19H20N4O11S3.2Na/c1-12-18(19(24)23(22-12)14-4-6-15(7-5-14)36(27,28)29)21-20-13-3-8-16(33-2)17(11-13)35(25,26)10-9-34-37(30,31)32;;/h3-8,11,18H,9-10H2,1-2H3,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20N4O11S3
Molecular Weight 619.99
AlogP -5.27
Hydrogen Bond Acceptor 14.0
Number of Rotational Bond 10.0
Polar Surface Area 224.39
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 72121-81-4
NORMAN SUSDAT
PubChem 174912
CONTENTS