Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 780WTB733S
EPA CompTox DTXSID2029587

Structure

InChI Key KAUWEMQJFDRELR-UHFFFAOYSA-N
Smiles CC(Cl)C(=O)C(C)(Cl)CCl
InChI
InChI=1S/C6H9Cl3O/c1-4(8)5(10)6(2,9)3-7/h4H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9Cl3O1
Molecular Weight 201.97
AlogP 2.42
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 145556-04-3
NORMAN SUSDAT
FDA SRS 780WTB733S
PubChem 86254
ChemSpider 77797.0