Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70171872

Structure

InChI Key NKXSNMCGZZWMMW-UHFFFAOYSA-N
Smiles COC(=O)CCCOc1ccc(cc1Cl)Cl
InChI
InChI=1S/C11H12Cl2O3/c1-15-11(14)3-2-6-16-10-5-4-8(12)7-9(10)13/h4-5,7H,2-3,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12Cl2O3
Molecular Weight 262.02
AlogP 3.33
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 35.53
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 18625-12-2
NORMAN SUSDAT
PubChem 1490
ChemSpider 1445.0