Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID601005586

Structure

InChI Key XNHUSSQEMIESJC-UHFFFAOYSA-N
Smiles O=C(OCC)C(Cl)CCCC
InChI
InChI=1/C8H15ClO2/c1-3-5-6-7(9)8(10)11-4-2/h7H,3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H15ClO2
Molecular Weight 178.08
AlogP 2.35
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 85153-52-2
NORMAN SUSDAT
PubChem 3020439