Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 45CQZ6J83A
EPA CompTox DTXSID90161730

Structure

InChI Key DVKVZPIRWWREJC-UHFFFAOYSA-N
Smiles CCc1c(Cl)ccc(O)c1
InChI
InChI=1S/C8H9ClO/c1-2-6-5-7(10)3-4-8(6)9/h3-5,10H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9Cl1O1
Molecular Weight 156.03
AlogP 2.61
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 14143-32-9
NORMAN SUSDAT
FDA SRS 45CQZ6J83A
PubChem 84223
ChemSpider 75980.0