Keyword(s): Human Metabolites
Molecule Category Free-form
UNII I50F21PS1N
EPA CompTox DTXSID9062697

Structure

InChI Key YBONBWJSFMTXLE-UHFFFAOYSA-N
Smiles ClC(=O)c1c(Cl)c(Cl)ccc1
InChI
InChI=1S/C7H3Cl3O/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H3Cl3O1
Molecular Weight 207.92
AlogP 3.37
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 2905-60-4
NORMAN SUSDAT
FDA SRS I50F21PS1N
PubChem 17944
ChemSpider 16948.0