DISODIUM 5-[[2,4-DIHYDROXY-3-[(2-HYDROXY-5-NITROPHENYL)AZO]-5-[(4-NITROPHENYL)AZO]PHENYL]AZO]-4-HYDROXY-3-[(4-NITROPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID30889860

Structure

InChI Key ISORXBGSVPSTPO-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C=C(N=NC3=CC(=CC4=CC(=C(N=NC5=CC=C(C=C5)[N+](=O)[O-])C(O)=C34)S(=O)(=O)[O-])S(=O)(=O)[O-])C(O)=C(N=NC6=CC(=CC=C6O)[N+](=O)[O-])C2O)C=C1
InChI
InChI=1/C34H21N11O16S2.2Na/c46-27-10-9-21(45(54)55)13-23(27)37-42-31-32(47)25(39-35-17-1-5-19(6-2-17)43(50)51)15-26(33(31)48)40-38-24-14-22(62(56,57)58)11-16-12-28(63(59,60)61)30(34(49)29(16)24)41-36-18-3-7-20(8-4-18)44(52)53;;/h1-15,46-49H,(H,56,57,58)(H,59,60,61);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H24N11O16S2
Molecular Weight 947.02
AlogP 2.29
Hydrogen Bond Acceptor 22.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 13.0
Polar Surface Area 423.62
Heavy Atoms 65.0

Cross References

Resources Reference
CAS NUMBER 67786-23-6
NORMAN SUSDAT
CONTENTS