7-((4-((4-((5-((4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULPHO-1-ANTHRYL)AMINO)-2-SULPHOPHENYL)AMINO)-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO)PHENYL)AZO)NAPHTHALENE-1,3,5-TRISULPHONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90240852

Structure

InChI Key PXJCQWAOSXBGAV-DSIMXMMZSA-N
Smiles Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2cc(Nc3nc(Nc4ccc(cc4)N=Nc4cc(c5cc(cc(c5c4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)nc(Cl)n3)c(cc2)S(=O)(=O)O)cc1S(=O)(=O)O
InChI
InChI=1S/C39H26ClN9O17S5/c40-37-45-38(43-17-5-7-18(8-6-17)48-49-20-11-24-25(29(13-20)69(58,59)60)14-21(67(52,53)54)15-30(24)70(61,62)63)47-39(46-37)44-26-12-19(9-10-28(26)68(55,56)57)42-27-16-31(71(64,65)66)34(41)33-32(27)35(50)22-3-1-2-4-23(22)36(33)51/h1-16,42H,41H2,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,43,44,45,46,47)/b49-48+

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H26Cl1N9O17S5
Molecular Weight 1086.97
AlogP 5.34
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 12.0
Polar Surface Area 434.72
Heavy Atoms 71.0

Cross References

Resources Reference
CAS NUMBER 94159-04-3
NORMAN SUSDAT
ChemSpider 10144683.0
CONTENTS