Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID101008692

Structure

InChI Key DKHCAMTWKGNZQO-UHFFFAOYSA-N
Smiles O=C(OCC)C(Cl)CO
InChI
InChI=1/C5H9ClO3/c1-2-9-5(8)4(6)3-7/h4,7H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H9ClO3
Molecular Weight 152.02
AlogP 0.15
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 46.53
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 89181-28-2
NORMAN SUSDAT
PubChem 3021414