Keyword(s): Human Metabolites
Molecule Category Free-form
UNII VY8E5Q9UDQ
EPA CompTox DTXSID40219159

Structure

InChI Key YPAMSUOJRFMSIA-UHFFFAOYSA-N
Smiles CC(C)OC(=O)CCCl
InChI
InChI=1S/C6H11ClO2/c1-5(2)9-6(8)3-4-7/h5H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11Cl1O2
Molecular Weight 150.04
AlogP 1.57
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 691-93-0
NORMAN SUSDAT
FDA SRS VY8E5Q9UDQ
PubChem 69652
ChemSpider 62853.0