Keyword(s): Human Metabolites
Molecule Category Free-form
UNII EZZ4YCH58K
EPA CompTox DTXSID8059182

Structure

InChI Key UUWJBXKHMMQDED-UHFFFAOYSA-N
Smiles CC(=O)c1cccc(Cl)c1
InChI
InChI=1S/C8H7ClO/c1-6(10)7-3-2-4-8(9)5-7/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 99-02-5
NORMAN SUSDAT
FDA SRS EZZ4YCH58K
PubChem 14933
ChemSpider 14227.0