Keyword(s): Human Metabolites
Molecule Category Free-form
UNII B25BTP9CQM
EPA CompTox DTXSID1074599

Structure

InChI Key LTVRGAWOEOKGJZ-UHFFFAOYSA-N
Smiles COc1cccc(Cl)c1C
InChI
InChI=1S/C8H9ClO/c1-6-7(9)4-3-5-8(6)10-2/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9Cl1O1
Molecular Weight 156.03
AlogP 2.66
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 3260-88-6
NORMAN SUSDAT
FDA SRS B25BTP9CQM
PubChem 76749
ChemSpider 69205.0