BENZENESULFONIC ACID, 2-[[4-[[2,4-DIAMINO-5-[(2-HYDROXY-5-SULFOPHENYL)AZO]PHENYL]AZO]PHENYL]AMINO]-5-NITRO-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2072091

Structure

InChI Key NHVZQBVLWFFFOQ-UHFFFAOYSA-N
Smiles Nc1cc(N)c(cc1N/N=C/1C=C(C=CC1=O)S(=O)(=O)O)N=Nc1ccc(Nc2c(cc(cc2)[N+](=O)[O-])S(=O)(=O)O)cc1
InChI
InChI=1S/C24H20N8O9S2/c25-17-11-18(26)21(30-31-22-10-16(42(36,37)38)6-8-23(22)33)12-20(17)29-28-14-3-1-13(2-4-14)27-19-7-5-15(32(34)35)9-24(19)43(39,40)41/h1-12,27,30H,25-26H2,(H,36,37,38)(H,39,40,41)/b29-28-,31-22+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H20N8O9S2
Molecular Weight 628.08
AlogP 3.84
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 282.13
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 70660-47-8
NORMAN SUSDAT
ChemSpider 7851127.0
CONTENTS