Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 259QJ41789
EPA CompTox DTXSID50884054

Structure

InChI Key GQPJSBQMFFGZAU-UHFFFAOYSA-N
Smiles CC(C)OCC(O)CCl
InChI
InChI=1S/C6H13ClO2/c1-5(2)9-4-6(8)3-7/h5-6,8H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H13Cl1O2
Molecular Weight 152.06
AlogP 1.01
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 29.46
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 4288-84-0
NORMAN SUSDAT
FDA SRS 259QJ41789