Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Q500ZS03TI
EPA CompTox DTXSID20231718

Structure

InChI Key MOHYOXXOKFQHDC-UHFFFAOYSA-N
Smiles COc1ccc(CCl)cc1
InChI
InChI=1S/C8H9ClO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9Cl1O1
Molecular Weight 156.03
AlogP 2.43
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 9.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 824-94-2
NORMAN SUSDAT
FDA SRS Q500ZS03TI
PubChem 69993
ChemSpider 63185.0