Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7A45S4076Z
EPA CompTox DTXSID5064120

Structure

InChI Key SXKBHOQOOGRFJF-UHFFFAOYSA-N
Smiles COc1cc(Cl)c(Cl)cc1Cl
InChI
InChI=1S/C7H5Cl3O/c1-11-7-3-5(9)4(8)2-6(7)10/h2-3H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Cl3O1
Molecular Weight 209.94
AlogP 3.66
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 6130-75-2
NORMAN SUSDAT
FDA SRS 7A45S4076Z
PubChem 22503
ChemSpider 21106.0