Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII S34F5V33DX
EPA CompTox DTXSID7027203

Structure

InChI Key JPUHCPXFQIXLMW-UHFFFAOYSA-N
Smiles [Al+3].CC[O-].CC[O-].CC[O-]
InChI
InChI=1/3C2H5O.Al/c3*1-2-3;/h3*2H2,1H3;/q3*-1;+3

Physicochemical Descriptors

Property Name Value
Molecular Formula C2H6O.1/3Al
Molecular Weight 162.08
AlogP -2.28
Hydrogen Bond Acceptor 3.0
Polar Surface Area 69.18
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 555-75-9
NORMAN SUSDAT
FDA SRS S34F5V33DX