Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PP8Q8TNE2G
EPA CompTox DTXSID1062201

Structure

InChI Key ZDOYHCIRUPHUHN-UHFFFAOYSA-N
Smiles CC(=O)c1ccccc1Cl
InChI
InChI=1S/C8H7ClO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7Cl1O1
Molecular Weight 154.02
AlogP 2.54
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 2142-68-9
NORMAN SUSDAT
FDA SRS PP8Q8TNE2G
PubChem 72864
ChemSpider 65696.0