Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60992679

Structure

InChI Key HVTQNCJLDBFXOU-UHFFFAOYSA-N
Smiles O=CC1=CC=C(OC(=O)C2=CC(OC)=C(OC)C(OC)=C2)C(OC)=C1
InChI
InChI=1/C18H18O7/c1-21-14-7-11(10-19)5-6-13(14)25-18(20)12-8-15(22-2)17(24-4)16(9-12)23-3/h5-10H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18O7
Molecular Weight 346.11
AlogP 2.75
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 7.0
Polar Surface Area 80.29
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 71989-95-2
NORMAN SUSDAT
PubChem 736552