3-HYDROXY-4-[[4'-[[1-HYDROXY-6-(PHENYLAMINO)-3-SULPHO-2-NAPHTHYL]AZO]-3,3'-DIMETHOXY[1,1'-BIPHENYL]-4-YL]AZO]NAPHTHALENE-2,7-DISULPHONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9069766

Structure

InChI Key RDPSJFKAXIQCFK-UHFFFAOYSA-N
Smiles O=S(=O)(O)C=1C=CC=2C(C1)=CC(=C(O)C2N=NC3=CC=C(C=C3OC)C4=CC=C(N=NC=5C(O)=C6C=CC(=CC6=CC5S(=O)(=O)O)NC=7C=CC=CC7)C(OC)=C4)S(=O)(=O)O
InChI
InChI=1/C40H31N5O13S3/c1-57-33-18-22(8-14-31(33)42-44-37-29-13-11-28(59(48,49)50)17-25(29)21-36(40(37)47)61(54,55)56)23-9-15-32(34(19-23)58-2)43-45-38-35(60(51,52)53)20-24-16-27(10-12-30(24)39(38)46)41-26-6-4-3-5-7-26/h3-21,41,46-47H,1-2H3,(H,48,49,50)(H,51,52,53)(H,54,55,56)

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H31N5O13S3
Molecular Weight 885.11
AlogP 9.4
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 12.0
Polar Surface Area 283.5
Heavy Atoms 61.0

Cross References

Resources Reference
CAS NUMBER 63216-84-2
NORMAN SUSDAT
PubChem 106558
CONTENTS