Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 894064M9QG
EPA CompTox DTXSID5041770

Structure

InChI Key YJKIALIXRCSISK-UHFFFAOYNA-N
Smiles COC(=O)C(Cl)Cc1ccc(Cl)cc1
InChI
InChI=1S/C10H10Cl2O2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6H2,1H3/t9-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10Cl2O2
Molecular Weight 232.01
AlogP 2.66
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 14437-17-3
NORMAN SUSDAT
FDA SRS 894064M9QG
PubChem 26693
ChemSpider 24868.0