4-[[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AMINO]SULPHONYL]TOLUENE-3-SULPHONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00991747

Structure

InChI Key JHWMOBMLOQRENP-UHFFFAOYSA-N
Smiles O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(N)C13)NS(=O)(=O)C4=CC=C(C=C4S(=O)(=O)O)C
InChI
InChI=1/C21H16N2O7S2/c1-11-6-9-16(17(10-11)32(28,29)30)31(26,27)23-15-8-7-14(22)18-19(15)21(25)13-5-3-2-4-12(13)20(18)24/h2-10,23H,22H2,1H3,(H,28,29,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H16N2O7S2
Molecular Weight 472.04
AlogP 2.4
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 160.7
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 71411-71-7
NORMAN SUSDAT
PubChem 3018109
CONTENTS