DISODIUM 3-[(4-AMINO-3-METHOXYPHENYL)AZO]NAPHTHALENE-1,5-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID40889891

Structure

InChI Key ABTAPMOIPJSVIW-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC=CC=2C1=CC(N=NC3=CC=C(N)C(OC)=C3)=CC2S(=O)(=O)[O-]
InChI
InChI=1/C17H15N3O7S2.2Na/c1-27-15-8-10(5-6-14(15)18)19-20-11-7-13-12(17(9-11)29(24,25)26)3-2-4-16(13)28(21,22)23;;/h2-9H,18H2,1H3,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H15N3O7S2
Molecular Weight 481.0
AlogP -3.34
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 174.37
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 67906-55-2
NORMAN SUSDAT
PubChem 106110
CONTENTS