Keyword(s): Human Metabolites
Molecule Category Free-form
UNII D103H30012
EPA CompTox DTXSID5042112

Structure

InChI Key PKRRSPSPRIGHQE-UHFFFAOYSA-N
Smiles CCCCOC(=O)COc1c(C)cc(Cl)cc1
InChI
InChI=1S/C13H17ClO3/c1-3-4-7-16-13(15)9-17-12-6-5-11(14)8-10(12)2/h5-6,8H,3-4,7,9H2,1-2H3

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 1713-12-8
NORMAN SUSDAT
FDA SRS D103H30012
PubChem 15578
ChemSpider 14821.0