Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4058287

Structure

InChI Key XNKARWLGLZGMGX-UHFFFAOYSA-N
Smiles CCOC(=O)CCCOc1c(C)cc(Cl)cc1
InChI
InChI=1S/C13H17ClO3/c1-3-16-13(15)5-4-8-17-12-7-6-11(14)9-10(12)2/h6-7,9H,3-5,8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H17Cl1O3
Molecular Weight 256.09
AlogP 3.37
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 35.53
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 10443-70-6
NORMAN SUSDAT
PubChem 25286
ChemSpider 23619.0