BENZENESULFONIC ACID, 2,2'-[(2,4-DIHYDROXY-1,3-PHENYLENE)BIS(AZO-4,1-PHENYLENEIMINO)]BIS[5-NITRO-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0072859

Structure

InChI Key PRTJMBOYQRLTOD-UHFFFAOYSA-N
Smiles OS(=O)(=O)c1c(Nc2ccc(N/N=C/3C=CC(=O)/C(=NNc4ccc(Nc5c(cc(cc5)[N+](=O)[O-])S(=O)(=O)O)cc4)/C3=O)cc2)ccc(c1)[N+](=O)[O-]
InChI
InChI=1S/C30H22N8O12S2/c39-26-14-13-25(35-33-19-5-1-17(2-6-19)31-23-11-9-21(37(41)42)15-27(23)51(45,46)47)30(40)29(26)36-34-20-7-3-18(4-8-20)32-24-12-10-22(38(43)44)16-28(24)52(48,49)50/h1-16,31-34H,(H,45,46,47)(H,48,49,50)/b35-25+,36-29+

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H22N8O12S2
Molecular Weight 750.08
AlogP 2.94
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 12.0
Polar Surface Area 302.0
Heavy Atoms 52.0

Cross References

Resources Reference
CAS NUMBER 78265-88-0
NORMAN SUSDAT
ChemSpider 7852177.0
CONTENTS