Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50996540

Structure

InChI Key NMDUDAGABXHCGU-UHFFFAOYSA-N
Smiles O=C(Cl)OCCC(OC)C
InChI
InChI=1/C6H11ClO3/c1-5(9-2)3-4-10-6(7)8/h5H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11ClO3
Molecular Weight 166.04
AlogP 1.79
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 35.53
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 75032-87-0
NORMAN SUSDAT
PubChem 3018564