Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Q287GUL608
EPA CompTox DTXSID8027822

Structure

InChI Key UDWZXMQIEHAAQT-UHFFFAOYSA-N
Smiles CC(C)(C)C(=O)C(Cl)Cl
InChI
InChI=1S/C6H10Cl2O/c1-6(2,3)4(9)5(7)8/h5H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10Cl2O1
Molecular Weight 168.01
AlogP 2.41
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 22591-21-5
NORMAN SUSDAT
FDA SRS Q287GUL608
PubChem 31432
ChemSpider 29162.0