5-(BENZOYLAMINO)-3-[[5-[[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]METHYL]-1-SULPHO-2-NAPHTHYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50868197

Structure

InChI Key XGPZSWLJLFDEDC-UHFFFAOYSA-N
Smiles O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC=C4C(C=CC=C4CNC=5N=C(F)N=C(F)C5Cl)=C3S(=O)(=O)O)C(O)=C21)S(=O)(=O)O)S(=O)(=O)O)C=6C=CC=CC6
InChI
InChI=1/C32H21ClF2N6O11S3/c33-25-29(34)38-32(35)39-30(25)36-14-16-7-4-8-20-19(16)9-10-21(28(20)55(50,51)52)40-41-26-23(54(47,48)49)12-17-11-18(53(44,45)46)13-22(24(17)27(26)42)37-31(43)15-5-2-1-3-6-15/h1-13,42H,14H2,(H,37,43)(H,36,38,39)(H,44,45,46)(H,47,48,49)(H,50,51,52)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H21ClF2N6O11S3
Molecular Weight 834.01
AlogP 6.25
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 281.69
Heavy Atoms 55.0

Cross References

Resources Reference
CAS NUMBER 68413-52-5
NORMAN SUSDAT
PubChem 163371
CONTENTS