4,4'-(CARBONYLBIS(IMINO(5-METHOXY-2-METHYL-4,1-PHENYLENE)AZO))BIS(NAPHTHALENE-2,7-DISULPHONIC) ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10240612

Structure

InChI Key BUGYOHVXIJNUHI-IZRQRQPJSA-N
Smiles COC1=C(NC(=O)NC2=C(OC)C=C(N=NC3=C4C=CC(=CC4=CC(=C3)S(O)(=O)=O)S(O)(=O)=O)C(C)=C2)C=C(C)C(=C1)N=NC1=C2C=CC(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O
InChI
InChI=1S/C37H32N6O15S4/c1-19-9-33(35(57-3)17-29(19)40-42-31-15-25(61(51,52)53)13-21-11-23(59(45,46)47)5-7-27(21)31)38-37(44)39-34-10-20(2)30(18-36(34)58-4)41-43-32-16-26(62(54,55)56)14-22-12-24(60(48,49)50)6-8-28(22)32/h5-18H,1-4H3,(H2,38,39,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b42-40+,43-41+

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H32N6O15S4
Molecular Weight 928.08
AlogP 8.1
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 12.0
Polar Surface Area 330.0
Heavy Atoms 62.0

Cross References

Resources Reference
CAS NUMBER 94109-33-8
NORMAN SUSDAT
ChemSpider 21166786.0
CONTENTS