Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII 329M3829G2
EPA CompTox DTXSID20889733

Structure

InChI Key MRTWZIXSCCETHN-UHFFFAOYSA-N
Smiles [Na+].[Na+].CCCCCCCCCCC(C([O-])=O)[S](O)(=O)=O
InChI
InChI=1S/C12H24O5S/c1-2-3-4-5-6-7-8-9-10-11(12(13)14)18(15,16)17/h11H,2-10H2,1H3,(H,13,14)(H,15,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H24O5S1
Molecular Weight 280.13
AlogP 2.86
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 91.67
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 38841-48-4
NORMAN SUSDAT
FDA SRS 329M3829G2