Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70872039

Structure

InChI Key XRPVXVRWIDOORM-UHFFFAOYSA-N
Smiles O=C(Cl)C(C)CC
InChI
InChI=1/C5H9ClO/c1-3-4(2)5(6)7/h4H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H9ClO
Molecular Weight 120.03
AlogP 1.8
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 57526-28-0
NORMAN SUSDAT
PubChem 93697