Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 32267PHE26
EPA CompTox DTXSID30184004

Structure

InChI Key LTLKJYMNUSSFAH-UHFFFAOYSA-N
Smiles COC(CCCCl)OC
InChI
InChI=1S/C6H13ClO2/c1-8-6(9-2)4-3-5-7/h6H,3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H13Cl1O2
Molecular Weight 152.06
AlogP 1.62
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 18.46
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 29882-07-3
NORMAN SUSDAT
FDA SRS 32267PHE26
PubChem 122536
ChemSpider 109253.0