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

Structure

InChI Key SEGKFMXJNIEDQN-UHFFFAOYSA-N
Smiles Cc1cc(Cl)cc(Cl)c1OCC(O)=O
InChI
InChI=1S/C9H8Cl2O3/c1-5-2-6(10)3-7(11)9(5)14-4-8(12)13/h2-3H,4H2,1H3,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8Cl2O3
Molecular Weight 233.99
AlogP 2.77
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 46.53
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 13333-87-4
NORMAN SUSDAT