Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 450U2VJ2VG
EPA CompTox DTXSID10197319

Structure

InChI Key YLOYKYXNDHOHHT-UHFFFAOYSA-N
Smiles COC(=O)c1c(O)c(C)c(OC(=O)c2c(C)cc(O)c(C=O)c2O)cc1C
InChI
InChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-7,21-23H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H18O8
Molecular Weight 374.1
AlogP 2.55
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 130.36
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 479-20-9
NORMAN SUSDAT
FDA SRS 450U2VJ2VG
PubChem 68066
ChemSpider 61380.0