Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1O4OC18FR8
EPA CompTox DTXSID20241519

Structure

InChI Key VHQCMZLPHWGUDB-UHFFFAOYSA-N
Smiles ClC1=C2OC3=CC=CC=C3C2=C(Cl)C=C1
InChI
InChI=1S/C12H6Cl2O/c13-8-5-6-9(14)12-11(8)7-3-1-2-4-10(7)15-12/h1-6H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H6Cl2O1
Molecular Weight 235.98
AlogP 4.89
Hydrogen Bond Acceptor 1.0
Polar Surface Area 13.14
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 94538-01-9
NORMAN SUSDAT
FDA SRS 1O4OC18FR8