SODIUM 3-[(4-HYDROXY-2-BUTYNYL)OXY]PROPANESULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID10996541

Structure

InChI Key IGRGEBBXERSCPC-UHFFFAOYSA-M
Smiles [Na+].O=S(=O)([O-])CCCOCC#CCO
InChI
InChI=1/C7H12O5S.Na/c8-4-1-2-5-12-6-3-7-13(9,10)11;/h8H,3-7H2,(H,9,10,11);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O5S
Molecular Weight 230.02
AlogP -4.06
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 86.66
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 75032-91-6
NORMAN SUSDAT
PubChem 3018566
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