Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID401008760

Structure

InChI Key JRJNBIWGQOPZJU-UHFFFAOYSA-N
Smiles O=C1OC(CCCC)CC1Cl
InChI
InChI=1/C8H13ClO2/c1-2-3-4-6-5-7(9)8(10)11-6/h6-7H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H13ClO2
Molecular Weight 176.06
AlogP 2.1
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 89344-85-4
NORMAN SUSDAT
PubChem 3021429