Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5SH4ZS7L34
EPA CompTox DTXSID90194861

Structure

InChI Key BBCJQHYOGQEOAA-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(OCCOc2ccc(cc2)C(=O)OC)cc1
InChI
InChI=1S/C18H18O6/c1-21-17(19)13-3-7-15(8-4-13)23-11-12-24-16-9-5-14(6-10-16)18(20)22-2/h3-10H,11-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18O6
Molecular Weight 330.11
AlogP 2.72
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 71.06
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 4204-60-8
NORMAN SUSDAT
FDA SRS 5SH4ZS7L34
PubChem 77875
ChemSpider 70267.0