Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60187381

Structure

InChI Key IYTUKSIOQKTZEG-UHFFFAOYSA-N
Smiles OC(=O)Cc1cc(Cl)c(O)cc1
InChI
InChI=1S/C8H7ClO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7Cl1O3
Molecular Weight 186.01
AlogP 1.67
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 57.53
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 33697-81-3
NORMAN SUSDAT
PubChem 118534
ChemSpider 105942.0