DISODIUM 4-[[2,4-DIHYDROXY-5-[[4-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]PHENYL]AZO]BENZENESULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID20890001

Structure

InChI Key KIQNBRVSQLGMGA-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC=3C=C(N=NC4=CC=C(C=C4)S(=O)(=O)[O-])C(O)=CC3O)C=C2)C=C1
InChI
InChI=1/C24H18N6O8S2.2Na/c31-23-14-24(32)22(30-28-18-7-11-20(12-8-18)40(36,37)38)13-21(23)29-27-16-3-1-15(2-4-16)25-26-17-5-9-19(10-6-17)39(33,34)35;;/h1-14,31-32H,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H18N6O8S2
Molecular Weight 626.03
AlogP -0.42
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 229.02
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 70210-07-0
NORMAN SUSDAT
PubChem 172481
CONTENTS