TRISODIUM 5-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]-4-HYDROXY-3-[(2-HYDROXY-3-NITRO-5-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID30890193

Structure

InChI Key YGJDZUMJNJRZBB-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC3=CC(=C(N=NC=4C=C(C=C(C4O)[N+](=O)[O-])S(=O)(=O)[O-])C(O)=C23)S(=O)(=O)[O-])S(=O)(=O)[O-])C=5C=CC=CC5
InChI
InChI=1/C26H19N7O14S3.3Na/c1-12-22(26(36)32(31-12)14-5-3-2-4-6-14)29-27-17-9-15(48(39,40)41)7-13-8-20(50(45,46)47)23(25(35)21(13)17)30-28-18-10-16(49(42,43)44)11-19(24(18)34)33(37)38;;;/h2-11,22,34-35H,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H20N7O14S3
Molecular Weight 814.96
AlogP -6.4
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 337.31
Heavy Atoms 53.0

Cross References

Resources Reference
CAS NUMBER 72152-58-0
NORMAN SUSDAT
PubChem 135666616
CONTENTS