7,7'-[(4,6-DIHYDROXY-1,3-PHENYLENE)BIS(AZO)]BISNAPHTHALENE-1,3-DISULPHONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8070257

Structure

InChI Key WABMIPLTDIMLQX-UHFFFAOYSA-N
Smiles O=S(=O)(O)C1=CC2=CC=C(N=NC=3C=C(N=NC4=CC=C5C=C(C=C(C5=C4)S(=O)(=O)O)S(=O)(=O)O)C(O)=CC3O)C=C2C(=C1)S(=O)(=O)O
InChI
InChI=1/C26H18N4O14S4/c31-23-12-24(32)22(30-28-16-4-2-14-6-18(46(36,37)38)10-26(20(14)8-16)48(42,43)44)11-21(23)29-27-15-3-1-13-5-17(45(33,34)35)9-25(19(13)7-15)47(39,40)41/h1-12,31-32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H18N4O14S4
Molecular Weight 737.97
AlogP 5.22
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 307.38
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 65151-32-8
NORMAN SUSDAT
PubChem 103264
CONTENTS