Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10158460

Structure

InChI Key JJFAJTXZGDAWTR-UHFFFAOYSA-N
Smiles CCCCOC(=O)C(=C)Cl
InChI
InChI=1S/C7H11ClO2/c1-3-4-5-10-7(9)6(2)8/h2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H11Cl1O2
Molecular Weight 162.04
AlogP 2.08
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 13401-85-9
NORMAN SUSDAT
PubChem 83409
ChemSpider 75263.0