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

Structure

InChI Key SITLKJHBGQMYGI-UHFFFAOYSA-N
Smiles O=C(O)C(O)(C1=CC=C(Cl)C(Cl)=C1)C
InChI
InChI=1/C9H8Cl2O3/c1-9(14,8(12)13)5-2-3-6(10)7(11)4-5/h2-4,14H,1H3,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8Cl2O3
Molecular Weight 233.99
AlogP 2.29
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 57.53
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 75122-96-2
NORMAN SUSDAT
PubChem 99842