2,7-NAPHTHALENEDISULFONIC ACID, 4-[[2-AMINO-4-HYDROXY-5-[(2-HYDROXY-3,5-DINITROPHENYL)AZO]-3-[(4-NITROPHENYL)AZO]PHENYL]AZO]-5-HYDROXY-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7072090

Structure

InChI Key RPJPUAFITPRDCK-UHFFFAOYSA-N
Smiles Nc1c(N=Nc2ccc(cc2)[N+](=O)[O-])c(O)c(cc1N=Nc1c2c(O)cc(cc2cc(c1)S(=O)(=O)O)S(=O)(=O)O)N=Nc1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C28H18N10O15S2/c29-25-19(32-31-18-9-16(54(48,49)50)5-12-6-17(55(51,52)53)10-23(39)24(12)18)11-21(28(41)26(25)35-30-13-1-3-14(4-2-13)36(42)43)34-33-20-7-15(37(44)45)8-22(27(20)40)38(46)47/h1-11,39-41H,29H2,(H,48,49,50)(H,51,52,53)/b32-31+,34-33+,35-30+

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H18N10O15S2
Molecular Weight 798.04
AlogP 7.0
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 11.0
Polar Surface Area 399.03
Heavy Atoms 55.0

Cross References

Resources Reference
CAS NUMBER 70660-46-7
NORMAN SUSDAT
PubChem 16131250
ChemSpider 17287960.0
CONTENTS