4-AMINO-5-HYDROXY-3-[[4-[[[4-[(4-HYDROXY-8-SULPHO-1-NAPHTHYL)AZO]PHENYL]AMINO]CARBONYL]PHENYL]AZO]-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONIC ACID

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

Structure

InChI Key BCXWQSXAZKUGBA-UHFFFAOYSA-N
Smiles O=C(NC1=CC=C(N=NC=2C=CC(O)=C3C=CC=C(C23)S(=O)(=O)O)C=C1)C4=CC=C(N=NC=5C(N)=C6C(O)=C(N=NC=7C=CC=CC7)C(=CC6=CC5S(=O)(=O)O)S(=O)(=O)O)C=C4
InChI
InChI=1/C39H28N8O12S3/c40-35-33-22(20-32(62(57,58)59)37(38(33)49)47-43-24-5-2-1-3-6-24)19-31(61(54,55)56)36(35)46-44-25-11-9-21(10-12-25)39(50)41-23-13-15-26(16-14-23)42-45-28-17-18-29(48)27-7-4-8-30(34(27)28)60(51,52)53/h1-20,48-49H,40H2,(H,41,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H28N8O12S3
Molecular Weight 896.1
AlogP 9.61
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 11.0
Polar Surface Area 336.34
Heavy Atoms 62.0

Cross References

Resources Reference
CAS NUMBER 83863-54-1
NORMAN SUSDAT
CONTENTS