5-[[4-[[4-[(4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-7-SULPHO-1-NAPHTHYL)AZO]-1-NAPHTHYL]AZO]NAPHTHALENE-1,3,6-TRISULPHONIC ACID

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

Structure

InChI Key LWQGDVCHDQAPLU-UHFFFAOYSA-N
Smiles O=S(=O)(O)C=1C=CC=2C(=CC=C(N=NC3=CC=C(N=NC4=C5C=C(C=C(C5=CC=C4S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C=6C=CC=CC36)C2C1)NC=7N=C(Cl)N=C(N7)N
InChI
InChI=1/C33H22ClN9O12S4/c34-31-37-32(35)39-33(38-31)36-24-8-9-27(22-13-16(56(44,45)46)5-6-20(22)24)41-40-25-10-11-26(19-4-2-1-3-18(19)25)42-43-30-23-14-17(57(47,48)49)15-29(59(53,54)55)21(23)7-12-28(30)58(50,51)52/h1-15H,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H3,35,36,37,38,39)

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H22ClN9O12S4
Molecular Weight 899.0
AlogP 6.96
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 10.0
Polar Surface Area 344.37
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 50978-80-8
NORMAN SUSDAT
CONTENTS