Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0057833

Structure

InChI Key YJJLIIMRHGRCFM-UHFFFAOYSA-N
Smiles CCOC(=O)C(=O)CCCCCCl
InChI
InChI=1S/C9H15ClO3/c1-2-13-9(12)8(11)6-4-3-5-7-10/h2-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H15Cl1O3
Molecular Weight 206.07
AlogP 1.92
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 43.37
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 78834-75-0
NORMAN SUSDAT
PubChem 3018793
ChemSpider 69374.0