Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40240589

Structure

InChI Key JSMDCMPQIMLIOO-UHFFFAOYSA-N
Smiles CCOC(=O)c1cc(Cl)c(O)c(OC)c1
InChI
InChI=1S/C10H11ClO4/c1-3-15-10(13)6-4-7(11)9(12)8(5-6)14-2/h4-5,12H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11Cl1O4
Molecular Weight 230.03
AlogP 2.23
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 55.76
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 94108-77-7
NORMAN SUSDAT
PubChem 3023579
ChemSpider 2289734.0