5-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-[4-[[2-(SULPHOOXY)ETHYL]SULPHONYL]PHENYL]-1H-PYRAZOL-4-YL]AZO]-2,4-DIMETHOXYBENZENESULPHONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80886288

Structure

InChI Key FFCPQIVLISKGAB-UHFFFAOYSA-N
Smiles O=C1N(N=C(C)C1N=NC=2C=C(C(OC)=CC2OC)S(=O)(=O)O)C3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1/C20H22N4O12S3/c1-12-19(22-21-15-10-18(38(28,29)30)17(35-3)11-16(15)34-2)20(25)24(23-12)13-4-6-14(7-5-13)37(26,27)9-8-36-39(31,32)33/h4-7,10-11,19H,8-9H2,1-3H3,(H,28,29,30)(H,31,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22N4O12S3
Molecular Weight 606.04
AlogP 1.42
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 227.96
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 58779-19-4
NORMAN SUSDAT
PubChem 21117552
CONTENTS