Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 09T3687932
EPA CompTox DTXSID10884111

Structure

InChI Key GYQRIAVRKLRQKP-UHFFFAOYSA-N
Smiles COC(=O)C(Cl)C(C)=O
InChI
InChI=1S/C5H7ClO3/c1-3(7)4(6)5(8)9-2/h4H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H7Cl1O3
Molecular Weight 150.01
AlogP 0.36
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 43.37
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 4755-81-1
NORMAN SUSDAT
FDA SRS 09T3687932