Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80239159

Structure

InChI Key RBTPNQHMKIAYMR-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(OCCOc2c(Cl)cc(cc2)C(=O)OC)cc1
InChI
InChI=1S/C18H17ClO6/c1-22-17(20)12-3-6-14(7-4-12)24-9-10-25-16-8-5-13(11-15(16)19)18(21)23-2/h3-8,11H,9-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H17Cl1O6
Molecular Weight 364.07
AlogP 3.37
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 71.06
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 92832-37-6
NORMAN SUSDAT
PubChem 3022027
ChemSpider 2288613.0