Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10887162

Structure

InChI Key YHHAGKFFIBSYDQ-UHFFFAOYSA-N
Smiles O=C(OC1=COC=2C(OC(=O)C)=C(OC(=O)C)C=CC12)C
InChI
InChI=1/C14H12O7/c1-7(15)19-11-5-4-10-12(20-8(2)16)6-18-13(10)14(11)21-9(3)17/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H12O7
Molecular Weight 292.06
AlogP 2.21
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 3.0
Polar Surface Area 92.04
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 68123-31-9
NORMAN SUSDAT
PubChem 106649