DISODIUM 4-HYDROXY-3-[[3-METHYL-4-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]-6-(PHENYLAMINO)NAPHTHALENE-2-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID10889909

Structure

InChI Key LXBHJKLUEUFFOS-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC3=C(O)C4=CC(=CC=C4C=C3S(=O)(=O)[O-])NC=5C=CC=CC5)C=C2C)C=C1
InChI
InChI=1/C29H23N5O7S2.2Na/c1-18-15-23(11-14-26(18)33-31-21-9-12-24(13-10-21)42(36,37)38)32-34-28-27(43(39,40)41)16-19-7-8-22(17-25(19)29(28)35)30-20-5-3-2-4-6-20;;/h2-17,30,35H,1H3,(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H23N5O7S2
Molecular Weight 661.07
AlogP 0.96
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 196.1
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 67990-24-3
NORMAN SUSDAT
PubChem 172075
CONTENTS