Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UD3QX8C2FY
EPA CompTox DTXSID20189048

Structure

InChI Key NXHONHDWVLPPCS-UHFFFAOYSA-N
Smiles CCOC(CCCl)OCC
InChI
InChI=1S/C7H15ClO2/c1-3-9-7(5-6-8)10-4-2/h7H,3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H15Cl1O2
Molecular Weight 166.08
AlogP 2.01
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 18.46
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 35573-93-4
NORMAN SUSDAT
FDA SRS UD3QX8C2FY
PubChem 96217
ChemSpider 81769.0