BENZENESULFONIC ACID, 5-[[4-[2-[4-[[4-[2-(4-NITRO-2-SULFOPHENYL)ETHENYL]PHENYL]-ONN-AZOXY]-2-SULFOPHENYL]ETHENYL]-3-SULFOPHENYL]-NNO-AZOXY]-2-[2-[4-[[4-[2-(4-NITRO-2-SULFOPHENYL)ETHENYL]-3-SULFOPHENYL]-ONN-AZOXY]-2-SULFOPHENYL]ETHENYL]-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5070442

Structure

InChI Key JROUDDQTYQOGHL-UJYREWGPSA-N
Smiles O=[N+]([O-])C1=CC=C(C=CC2=CC=C(C=C2)[N+]([O-])=NC3=CC=C(C=CC4=CC=C(N=[N+]([O-])C5=CC=C(C=CC6=CC=C(N=[N+]([O-])C7=CC=C(C=CC8=CC=C(C=C8S(=O)(=O)O)[N+](=O)[O-])C(=C7)S(=O)(=O)O)C=C6S(=O)(=O)O)C(=C5)S(=O)(=O)O)C=C4S(=O)(=O)O)C(=C3)S(=O)(=O)O)C(=C1)S(=O)(=O)O
InChI
InChI=1/C56H40N8O28S7/c65-60(45-21-2-34(3-22-45)1-4-35-16-25-48(63(68)69)32-55(35)98(87,88)89)57-42-18-11-36(50(27-42)93(72,73)74)5-6-37-12-19-43(28-51(37)94(75,76)77)58-61(66)46-23-14-39(53(30-46)96(81,82)83)8-7-38-13-20-44(29-52(38)95(78,79)80)59-62(67)47-24-15-40(54(31-47)97(84,85)86)9-10-41-17-26-49(64(70)71)33-56(41)99(90,91)92/h1-33H,(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)

Physicochemical Descriptors

Property Name Value
Molecular Formula C56H45N8O28S7
Molecular Weight 1496.0
AlogP 10.69
Hydrogen Bond Acceptor 24.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 23.0
Polar Surface Area 582.16
Heavy Atoms 99.0

Cross References

Resources Reference
CAS NUMBER 66214-55-9
NORMAN SUSDAT
CONTENTS