Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00887575

Structure

InChI Key NBORNXKEEFIAMC-UHFFFAOYSA-N
Smiles O=C(O)C(O)CC1=CC=C(Cl)C=C1Cl
InChI
InChI=1/C9H8Cl2O3/c10-6-2-1-5(7(11)4-6)3-8(12)9(13)14/h1-2,4,8,12H,3H2,(H,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8Cl2O3
Molecular Weight 233.99
AlogP 1.98
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 57.53
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 68921-92-6
NORMAN SUSDAT
PubChem 111433