Keyword(s): Human Metabolites
Molecule Category Free-form
UNII RB7X233LSR
EPA CompTox DTXSID40863474

Structure

InChI Key SKCYVGUCBRYGTE-UHFFFAOYSA-N
Smiles O=C(CC)C(O)CC
InChI
InChI=1/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O2
Molecular Weight 116.08
AlogP 0.74
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 37.3
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 4984-85-4
NORMAN SUSDAT
FDA SRS RB7X233LSR
PubChem 95609