Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5AE82250CM
EPA CompTox DTXSID4044454

Structure

InChI Key OHLRLMWUFVDREV-UHFFFAOYSA-N
Smiles CCOC(=O)CC(=O)CCl
InChI
InChI=1S/C6H9ClO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9Cl1O3
Molecular Weight 164.02
AlogP 0.75
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 43.37
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 638-07-3
NORMAN SUSDAT
FDA SRS 5AE82250CM
PubChem 69484
ChemSpider 62690.0