Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 495Q31K6FH
EPA CompTox DTXSID1042073

Structure

InChI Key JYXIYFNAIFVCAN-UHFFFAOYSA-N
Smiles CC(C)OC(=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C5H7Cl3O2/c1-3(2)10-4(9)5(6,7)8/h3H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H7Cl3O2
Molecular Weight 203.95
AlogP 2.31
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 3974-99-0
NORMAN SUSDAT
FDA SRS 495Q31K6FH
PubChem 77598
ChemSpider 70003.0