Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30206098

Structure

InChI Key KHBWTRFWQROKJZ-UHFFFAOYSA-N
Smiles COC(=O)Cc1ccccc1Cl
InChI
InChI=1S/C9H9ClO2/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9Cl1O2
Molecular Weight 184.03
AlogP 2.06
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 57486-68-7
NORMAN SUSDAT
PubChem 93683
ChemSpider 84566.0