Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70181633

Structure

InChI Key VZGITQAWSRBJPP-UHFFFAOYSA-N
Smiles COc1c(OC)cc(CCCl)cc1
InChI
InChI=1S/C10H13ClO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13Cl1O2
Molecular Weight 200.06
AlogP 2.49
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 18.46
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 27160-08-3
NORMAN SUSDAT
PubChem 3015359
ChemSpider 2283515.0