Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5MV8ZWP17M
EPA CompTox DTXSID0042113

Structure

InChI Key VETMCNQKJNFMHJ-UHFFFAOYSA-N
Smiles CC(C)COC(=O)COc1ccc(Cl)cc1C
InChI
InChI=1S/C13H17ClO3/c1-9(2)7-17-13(15)8-16-12-5-4-11(14)6-10(12)3/h4-6,9H,7-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H17Cl1O3
Molecular Weight 256.09
AlogP 3.23
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 35.53
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 1713-11-7
NORMAN SUSDAT
FDA SRS 5MV8ZWP17M
PubChem 15577
ChemSpider 14820.0