Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 14HD7CFO3O
EPA CompTox DTXSID5060437

Structure

InChI Key YJRGMUWRPCPLNH-UHFFFAOYSA-N
Smiles CCCCOC(=O)CCl
InChI
InChI=1S/C6H11ClO2/c1-2-3-4-9-6(8)5-7/h2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11Cl1O2
Molecular Weight 150.04
AlogP 1.57
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 590-02-3
NORMAN SUSDAT
FDA SRS 14HD7CFO3O
PubChem 11530
ChemSpider 11046.0