BENZOIC ACID, 3-[[2,4-DIAMINO-5-[[4-[(4-NITRO-2-SULFOPHENYL)AMINO]PHENYL]AZO]PHENYL]AZO]-2-HYDROXY-5-SULFO-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8072089

Structure

InChI Key BGGDFJOSVFIDAM-UHFFFAOYSA-N
Smiles Nc1cc(N)c(cc1N/N=C1/C=C(C=C(C(=O)O)C1=O)S(=O)(=O)O)N=Nc1ccc(Nc2c(cc(cc2)[N+](=O)[O-])S(=O)(=O)O)cc1
InChI
InChI=1S/C25H20N8O11S2/c26-17-10-18(27)21(31-32-22-9-15(45(39,40)41)8-16(24(22)34)25(35)36)11-20(17)30-29-13-3-1-12(2-4-13)28-19-6-5-14(33(37)38)7-23(19)46(42,43)44/h1-11,28,31H,26-27H2,(H,35,36)(H,39,40,41)(H,42,43,44)/b30-29?,32-22-

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H20N8O11S2
Molecular Weight 672.07
AlogP 3.3
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 10.0
Polar Surface Area 319.43
Heavy Atoms 46.0

Cross References

Resources Reference
CAS NUMBER 70660-45-6
NORMAN SUSDAT
ChemSpider 7851126.0
CONTENTS