Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y8BF62TK9Q
EPA CompTox DTXSID60186975

Structure

InChI Key AULKDLUOQCUNOK-UHFFFAOYSA-N
Smiles OC(=O)c1cc(Cl)c(O)c(Cl)c1
InChI
InChI=1S/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Cl2O3
Molecular Weight 205.95
AlogP 2.4
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 57.53
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 3336-41-2
NORMAN SUSDAT
FDA SRS Y8BF62TK9Q
PubChem 18749
ChemSpider 17704.0