P-[4-[[4-[[4-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULPHOPHENYL)-1H-PYRAZOL-4-YL]AZO]BENZOYL]AMINO]PHENYL]AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60886201

Structure

InChI Key DHTZJXQLSJCXGW-UHFFFAOYSA-N
Smiles O=C(NC1=CC=C(N=NC2C(=O)N(N=C2C)C3=CC=C(C=C3)S(=O)(=O)O)C=C1)C4=CC=C(N=NC5C(=O)N(N=C5C)C6=CC=C(C=C6)S(=O)(=O)O)C=C4
InChI
InChI=1/C33H27N9O9S2/c1-19-29(32(44)41(39-19)25-11-15-27(16-12-25)52(46,47)48)37-35-23-5-3-21(4-6-23)31(43)34-22-7-9-24(10-8-22)36-38-30-20(2)40-42(33(30)45)26-13-17-28(18-14-26)53(49,50)51/h3-18,29-30H,1-2H3,(H,34,43)(H,46,47,48)(H,49,50,51)

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H27N9O9S2
Molecular Weight 757.14
AlogP 5.57
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 256.11
Heavy Atoms 53.0

Cross References

Resources Reference
CAS NUMBER 56670-26-9
NORMAN SUSDAT
PubChem 171537
CONTENTS