TRISODIUM HYDROGEN 4-[[5-[[4-CHLORO-6-[(4-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHONATOPHENYL]AZO]-4,5-DIHYDRO-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOLE-3-CARBOXYLATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00890100

Structure

InChI Key LRSKGDUMNPFUKU-UHFFFAOYSA-K
Smiles [H+].[Na+].[Na+].[Na+].O=C([O-])C1=NN(C(=O)C1N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC=3N=C(Cl)N=C(N3)NC4=CC=C(C=C4)S(=O)(=O)[O-])C5=CC=C(C=C5)S(=O)(=O)[O-]
InChI
InChI=1/C25H18ClN9O12S3.3Na.H2/c26-23-29-24(27-12-1-6-15(7-2-12)48(39,40)41)31-25(30-23)28-13-3-10-18(50(45,46)47)17(11-13)32-33-19-20(22(37)38)34-35(21(19)36)14-4-8-16(9-5-14)49(42,43)44;;;;/h1-11,19H,(H,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,27,28,29,30,31);;;;1H/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H18ClN9O12S3
Molecular Weight 833.95
AlogP -8.99
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 335.08
Heavy Atoms 53.0

Cross References

Resources Reference
CAS NUMBER 70865-25-7
NORMAN SUSDAT
PubChem 172646
CONTENTS