Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7052070

Structure

InChI Key BULHJTXRZFEUDQ-UHFFFAOYSA-N
Smiles CC(C)(Cl)OC(C)(C)Cl
InChI
InChI=1S/C6H12Cl2O/c1-5(2,7)9-6(3,4)8/h1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12Cl2O1
Molecular Weight 170.03
AlogP 2.95
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 9.23
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 39638-32-9
NORMAN SUSDAT
PubChem 38307
ChemSpider 35109.0