Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7I5GI51211
EPA CompTox DTXSID00199064

Structure

InChI Key LWXFCZXRFBUOOR-UHFFFAOYSA-N
Smiles OC(=O)c1ccc(Cl)cc1O
InChI
InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Cl1O3
Molecular Weight 171.99
AlogP 1.74
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 57.53
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 5106-98-9
NORMAN SUSDAT
FDA SRS 7I5GI51211
PubChem 78782
ChemSpider 71120.0