Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50431805

Structure

InChI Key QCLFSYYUWPUWQR-UHFFFAOYSA-N
Smiles Cc1oc(=O)oc1CCl
InChI
InChI=1S/C5H5ClO3/c1-3-4(2-6)9-5(7)8-3/h2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H5Cl1O3
Molecular Weight 147.99
AlogP 1.28
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 43.35
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 80841-78-7
NORMAN SUSDAT
PubChem 9855518
ChemSpider 8031218.0