Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1041186

Structure

InChI Key WHLKFTSLSDHFMU-UHFFFAOYSA-N
Smiles Cc1c(OCC(=O)O)c(Cl)ccc1
InChI
InChI=1S/C9H9ClO3/c1-6-3-2-4-7(10)9(6)13-5-8(11)12/h2-4H,5H2,1H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9Cl1O3
Molecular Weight 200.02
AlogP 2.11
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 46.53
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 19094-75-8
NORMAN SUSDAT
PubChem 87930
ChemSpider 79329.0