Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1065897

Structure

InChI Key FDQGMCQSIVZGHW-UHFFFAOYSA-N
Smiles OCCOc1c(Cl)cccc1
InChI
InChI=1S/C8H9ClO2/c9-7-3-1-2-4-8(7)11-6-5-10/h1-4,10H,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9Cl1O2
Molecular Weight 172.03
AlogP 1.71
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 29.46
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 15480-00-9
NORMAN SUSDAT
PubChem 84933
ChemSpider 76620.0