Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1FU4HF6ELF
EPA CompTox DTXSID50921594

Structure

InChI Key RPMARRQIRRJWEZ-UHFFFAOYSA-N
Smiles Cc1cc(Cl)cc2c1oc1cc(Cl)cc(Cl)c21
InChI
InChI=1S/C13H7Cl3O/c1-6-2-7(14)3-9-12-10(16)4-8(15)5-11(12)17-13(6)9/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 118174-38-2
NORMAN SUSDAT
FDA SRS 1FU4HF6ELF
PubChem 114900
ChemSpider 102851.0