DISODIUM 5-[[4-[[4-[(2,8-DIHYDROXY-6-SULPHONATONAPHTHYL)AZO]-O-TOLYL]METHYL]PHENYL]AZO]-4,6-DIHYDROXYNAPHTHALENE-2-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID1072761

Structure

InChI Key VJBOSXWKFRKRJA-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC(O)=C2C(C=CC(O)=C2N=NC3=CC=C(C=C3)CC4=CC=C(N=NC5=C(O)C=CC6=CC(=CC(O)=C65)S(=O)(=O)[O-])C=C4C)=C1
InChI
InChI=1/C34H26N4O10S2.2Na/c1-18-12-24(36-38-34-28(40)11-6-22-15-26(50(46,47)48)17-30(42)32(22)34)9-4-20(18)13-19-2-7-23(8-3-19)35-37-33-27(39)10-5-21-14-25(49(43,44)45)16-29(41)31(21)33;;/h2-12,14-17,39-42H,13H2,1H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H26N4O10S2
Molecular Weight 758.07
AlogP 0.78
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 244.76
Heavy Atoms 52.0

Cross References

Resources Reference
CAS NUMBER 73513-98-1
NORMAN SUSDAT
PubChem 166428
CONTENTS