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

Structure

InChI Key OTRPZROOJRIMKW-UHFFFAOYSA-N
Smiles CC[In](CC)CC
InChI
InChI=1/3C2H5.In/c3*1-2;/h3*1H2,2H3;/rC6H15In/c1-4-7(5-2)6-3/h4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H15In
Molecular Weight 202.02
AlogP 2.54
Number of Rotational Bond 3.0
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 923-34-2
NORMAN SUSDAT