Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XE349DXL4Q
EPA CompTox DTXSID20191343

Structure

InChI Key IBCQUQXCTOPJOD-UHFFFAOYSA-N
Smiles COc1c(Cl)cc(cc1)C(=O)[O-]
InChI
InChI=1S/C8H7ClO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/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 37908-96-6
NORMAN SUSDAT
FDA SRS XE349DXL4Q
PubChem 169982
ChemSpider 148648.0