Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90917037

Structure

InChI Key OJTCNEPEFSANGL-UHFFFAOYSA-N
Smiles O=C(OCC)C(Cl)(O)CCCCC
InChI
InChI=1/C9H17ClO3/c1-3-5-6-7-9(10,12)8(11)13-4-2/h12H,3-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H17ClO3
Molecular Weight 208.09
AlogP 2.06
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 46.53
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 93923-87-6
NORMAN SUSDAT
PubChem 3022942