Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10206091

Structure

InChI Key UFEYMXHWIHFRBX-UHFFFAOYSA-N
Smiles COc1c(ccc(Cl)c1)C(=O)[O-]
InChI
InChI=1S/C8H7ClO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7Cl1O3
Molecular Weight 186.01
AlogP 2.05
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 46.53
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 57479-70-6
NORMAN SUSDAT
PubChem 93682
ChemSpider 84565.0