2-[[4-[(2-CYANOETHYL)[2-[[4-(DIBUTYLAMINO)-6-FLUORO-1,3,5-TRIAZIN-2-YL]OXY]ETHYL]AMINO]PHENYL]AZO]-5-(PHENYLAZO)THIOPHENE-3-CARBONITRILE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10240899

Structure

InChI Key VJGMBVBSKSYWOW-UHFFFAOYSA-N
Smiles N#CC=1C=C(N=NC=2C=CC=CC2)SC1N=NC3=CC=C(C=C3)N(CCC#N)CCOC4=NC(F)=NC(=N4)N(CCCC)CCCC
InChI
InChI=1/C33H36FN11OS/c1-3-5-18-45(19-6-4-2)32-37-31(34)38-33(39-32)46-22-21-44(20-10-17-35)28-15-13-27(14-16-28)41-43-30-25(24-36)23-29(47-30)42-40-26-11-8-7-9-12-26/h7-9,11-16,23H,3-6,10,18-22H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H36FN11OS
Molecular Weight 653.28
AlogP 8.98
Hydrogen Bond Acceptor 13.0
Number of Rotational Bond 18.0
Polar Surface Area 151.4
Heavy Atoms 47.0

Cross References

Resources Reference
CAS NUMBER 94160-38-0
NORMAN SUSDAT
PubChem 11971320
CONTENTS