2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-3-[[4-[[[4-[(2,4-DIAMINOPHENYL)AZO]PHENYL]AMINO]CARBONYL]PHENYL]AZO]-5-HYDROXY-6-(PHENYLAZO)-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5068029

Structure

InChI Key CJBSTBQSKQOJNB-UHFFFAOYSA-N
Smiles O=C(NC1=CC=C(N=NC2=CC=C(N)C=C2N)C=C1)C3=CC=C(N=NC=4C(N)=C5C(O)=C(N=NC=6C=CC=CC6)C(=CC5=CC4S(=O)(=O)O)S(=O)(=O)O)C=C3
InChI
InChI=1/C35H28N10O8S2/c36-21-8-15-27(26(37)18-21)43-40-25-13-11-22(12-14-25)39-35(47)19-6-9-24(10-7-19)42-44-32-28(54(48,49)50)16-20-17-29(55(51,52)53)33(34(46)30(20)31(32)38)45-41-23-4-2-1-3-5-23/h1-18,46H,36-38H2,(H,39,47)(H,48,49,50)(H,51,52,53)

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H28N10O8S2
Molecular Weight 780.15
AlogP 8.67
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 10.0
Polar Surface Area 313.78
Heavy Atoms 55.0

Cross References

Resources Reference
CAS NUMBER 37405-95-1
NORMAN SUSDAT
CONTENTS