Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8E8QKZ9S9D
EPA CompTox DTXSID40175706

Structure

InChI Key PWXMEBZOKUPCST-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(CCl)o1
InChI
InChI=1S/C7H7ClO3/c1-10-7(9)6-3-2-5(4-8)11-6/h2-3H,4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7Cl1O3
Molecular Weight 174.01
AlogP 1.81
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 39.44
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 2144-37-8
NORMAN SUSDAT
FDA SRS 8E8QKZ9S9D
PubChem 75065
ChemSpider 67617.0