Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CQE9J25ZES
EPA CompTox DTXSID10171356

Structure

InChI Key PPINMMULCRBDOS-UHFFFAOYSA-N
Smiles OC(=O)c1cccc(Cl)c1O
InChI
InChI=1S/C7H5ClO3/c8-5-3-1-2-4(6(5)9)7(10)11/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 1829-32-9
NORMAN SUSDAT
FDA SRS CQE9J25ZES
PubChem 74585
ChemSpider 67162.0