ETHYL-4,5-DIHYDROXYNAPHTHALENE-2,7-DISULPHONIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50992224

Structure

InChI Key HLYPWPGVFFDJHS-UHFFFAOYSA-N
Smiles O=S(=O)(O)C1=CC(O)=C2C(O)=CC(=C(C2=C1)CC)S(=O)(=O)O
InChI
InChI=1/C12H12O8S2/c1-2-7-8-3-6(21(15,16)17)4-9(13)12(8)10(14)5-11(7)22(18,19)20/h3-5,13-14H,2H2,1H3,(H,15,16,17)(H,18,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12O8S2
Molecular Weight 348.0
AlogP 1.31
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 149.2
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 71648-30-1
NORMAN SUSDAT
PubChem 3018205
CONTENTS