Keyword(s): Drinking Water Chemicals
Molecule Category Free-form
EPA CompTox DTXSID7024035

Structure

InChI Key YIVXMZJTEQBPQO-UHFFFAOYSA-N
Smiles OC(=O)CCCOc1ccc(Cl)cc1Cl
InChI
InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10Cl2O3
Molecular Weight 248.0
AlogP 3.24
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 46.53
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 94-82-6
NORMAN SUSDAT
PubChem 1489
ChemSpider 1444.0