Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90997950

Structure

InChI Key DHPZQCISEMBVQN-UHFFFAOYSA-N
Smiles O=C1OC(C=2C=CC=CC2)CC1(Cl)Cl
InChI
InChI=1/C10H8Cl2O2/c11-10(12)6-8(14-9(10)13)7-4-2-1-3-5-7/h1-5,8H,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H8Cl2O2
Molecular Weight 229.99
AlogP 2.85
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 76617-38-4
NORMAN SUSDAT
PubChem 3018665