7-[2-[2-[(AMINOCARBONYL)AMINO]-4-[(4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO]PHENYL]DIAZENYL]-1,3,6-NAPHTHALENETRISULFONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70867869

Structure

InChI Key GFPPLTJOYVDEIS-UHFFFAOYSA-N
Smiles Nc4nc(Nc3cc(NC(N)=O)c(N=Nc1cc2c(cc(cc2cc1S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)cc3)nc(Cl)n4
InChI
InChI=1S/C20H16ClN9O10S3/c21-17-26-18(22)28-20(27-17)24-9-1-2-12(13(5-9)25-19(23)31)29-30-14-7-11-8(4-16(14)43(38,39)40)3-10(41(32,33)34)6-15(11)42(35,36)37/h1-7H,(H3,23,25,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H3,22,24,26,27,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H16ClN9O10S3
Molecular Weight 672.99
AlogP 2.32
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 7.0
Polar Surface Area 324.62
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 35642-64-9
NORMAN SUSDAT
CONTENTS