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

Structure

InChI Key LTRHTLMOPUYPRM-UHFFFAOYSA-N
Smiles COC(=O)CCCCI
InChI
InChI=1S/C6H11IO2/c1-9-6(8)4-2-3-5-7/h2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11I1O2
Molecular Weight 241.98
AlogP 1.76
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 14273-88-2
NORMAN SUSDAT