Keyword(s): Human Metabolites
Molecule Category Free-form
UNII R2UP818L4I
EPA CompTox DTXSID9060861

Structure

InChI Key LECMBPWEOVZHKN-UHFFFAOYSA-N
Smiles OCCOCCCl
InChI
InChI=1S/C4H9ClO2/c5-1-3-7-4-2-6/h6H,1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H9Cl1O2
Molecular Weight 124.03
AlogP 0.23
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 29.46
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 628-89-7
NORMAN SUSDAT
FDA SRS R2UP818L4I
PubChem 12361
ChemSpider 11855.0