Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30886435

Structure

InChI Key QGCVBQKYSIFIGH-UHFFFAOYSA-N
Smiles O=C(CC(C)C)C(Cl)C(C)C
InChI
InChI=1/C9H17ClO/c1-6(2)5-8(11)9(10)7(3)4/h6-7,9H,5H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H17ClO
Molecular Weight 176.1
AlogP 2.87
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 61295-54-3
NORMAN SUSDAT
PubChem 108546