Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30431262

Structure

InChI Key GMEQDJYQPZMHRI-UHFFFAOYSA-N
Smiles Cc1cc(Cl)c2oc3cc(Cl)cc(Cl)c3c2c1
InChI
InChI=1S/C13H7Cl3O/c1-6-2-8-12-9(15)4-7(14)5-11(12)17-13(8)10(16)3-6/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H7Cl3O1
Molecular Weight 283.96
AlogP 5.85
Hydrogen Bond Acceptor 1.0
Polar Surface Area 13.14
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 172485-96-0
NORMAN SUSDAT
PubChem 9817329
ChemSpider 7993079.0