TRIPOTASSIUM 2-[HYDROXYBIS[4-(SULPHONATOOXY)PHENYL]METHYL]BENZOATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID20889798

Structure

InChI Key PLHSVCWOEHYSHO-UHFFFAOYSA-K
Smiles [K+].[K+].[K+].O=C([O-])C=1C=CC=CC1C(O)(C2=CC=C(OS(=O)(=O)[O-])C=C2)C3=CC=C(OS(=O)(=O)[O-])C=C3
InChI
InChI=1/C20H16O11S2.3K/c21-19(22)17-3-1-2-4-18(17)20(23,13-5-9-15(10-6-13)30-32(24,25)26)14-7-11-16(12-8-14)31-33(27,28)29;;;/h1-12,23H,(H,21,22)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H16O11S2
Molecular Weight 609.88
AlogP -8.98
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 193.22
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 62625-16-5
NORMAN SUSDAT
PubChem 112882
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