Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6068066

Structure

InChI Key IDVMSOLGOULRNA-UHFFFAOYSA-N
Smiles COC(=O)c1c(C)cc(O)c(Cl)c1O
InChI
InChI=1S/C9H9ClO4/c1-4-3-5(11)7(10)8(12)6(4)9(13)14-2/h3,11-12H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9Cl1O4
Molecular Weight 216.02
AlogP 1.85
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 66.76
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 38103-07-0
NORMAN SUSDAT
PubChem 169999
ChemSpider 148662.0