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

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

Structure

InChI Key RTMINIWFYHCJQI-UHFFFAOYSA-N
Smiles O=S(=O)(O)C=1C=CC=C(C1)NC2=NC(Cl)=NC(=N2)NC=3C=CC4=C(O)C(N=NC=5C=CC=6C=CC=CC6C5S(=O)(=O)O)=C(C=C4C3)S(=O)(=O)O
InChI
InChI=1/C29H20ClN7O10S3/c30-27-33-28(31-17-5-3-6-19(14-17)48(39,40)41)35-29(34-27)32-18-9-10-20-16(12-18)13-23(49(42,43)44)24(25(20)38)37-36-22-11-8-15-4-1-2-7-21(15)26(22)50(45,46)47/h1-14,38H,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,31,32,33,34,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H20ClN7O10S3
Molecular Weight 757.01
AlogP 5.6
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 274.02
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 93942-64-4
NORMAN SUSDAT
CONTENTS