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

Structure

InChI Key FMBXDZRCNBBCCW-UHFFFAOYSA-M
Smiles CCCC[Sn](|[O]C(=O)CI)(CCCC)CCCC
InChI
InChI=1S/3C4H9.C2H3IO2.Sn/c3*1-3-4-2;3-1-2(4)5;/h3*1,3-4H2,2H3;1H2,(H,4,5);/q;;;;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H29I1O2Sn1
Molecular Weight 476.02
AlogP 3.65
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 40.13
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 73927-91-0
NORMAN SUSDAT