4,6-DISULPHOISOPHTHALIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9SR8EYN8QX
EPA CompTox DTXSID90176945

Structure

InChI Key QZVPBBKGFDYOJB-UHFFFAOYSA-N
Smiles OC(=O)c1cc(C(=O)O)c(cc1S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C8H6O10S2/c9-7(10)3-1-4(8(11)12)6(20(16,17)18)2-5(3)19(13,14)15/h1-2H,(H,9,10)(H,11,12)(H,13,14,15)(H,16,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6O10S2
Molecular Weight 325.94
AlogP -0.42
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 183.34
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 22411-53-6
NORMAN SUSDAT
FDA SRS 9SR8EYN8QX
PubChem 89699
ChemSpider 80959.0
CONTENTS