4-[[4-[(2-HYDROXYETHYL)SULPHONYL]-2,5-DIMETHOXYPHENYL]AZO]-5-OXO-1-(P-SULPHOPHENYL)-2-PYRAZOLINE-3-CARBOXYLIC ACID, HYDROGEN SULPHATE (ESTER)

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50885445

Structure

InChI Key ZALKFJRRNQAOGJ-UHFFFAOYSA-N
Smiles O=C(O)C1=NN(C(=O)C1N=NC=2C=C(OC)C(=CC2OC)S(=O)(=O)CCOS(=O)(=O)O)C3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1/C20H20N4O14S3/c1-36-14-10-16(39(28,29)8-7-38-41(33,34)35)15(37-2)9-13(14)21-22-17-18(20(26)27)23-24(19(17)25)11-3-5-12(6-4-11)40(30,31)32/h3-6,9-10,17H,7-8H2,1-2H3,(H,26,27)(H,30,31,32)(H,33,34,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20N4O14S3
Molecular Weight 636.01
AlogP 0.48
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 265.26
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 29092-63-5
NORMAN SUSDAT
PubChem 120129
CONTENTS