2H-NAPHTHO[1,2-D]TRIAZOLE-5-SULFONIC ACID, 2-[4-[2-(4-AMINO-2-SULFOPHENYL)ETHENYL]-3-SULFOPHENYL]-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4069767

Structure

InChI Key XQKZTBOOQODQOQ-UHFFFAOYSA-N
Smiles Nc1cc(c(/C=C/c2c(cc(cc2)n2nc3cc(c4c(cccc4)c3n2)S(=O)(=O)O)S(=O)(=O)O)cc1)S(=O)(=O)O
InChI
InChI=1S/C24H18N4O9S3/c25-16-9-7-14(21(11-16)38(29,30)31)5-6-15-8-10-17(12-22(15)39(32,33)34)28-26-20-13-23(40(35,36)37)18-3-1-2-4-19(18)24(20)27-28/h1-13H,25H2,(H,29,30,31)(H,32,33,34)(H,35,36,37)/b6-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H18N4O9S3
Molecular Weight 602.02
AlogP 3.07
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 219.84
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 63216-86-4
NORMAN SUSDAT
PubChem 112630
ChemSpider 100945.0
CONTENTS