Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 98DR7869CR
EPA CompTox DTXSID3061631

Structure

InChI Key YNANGXWUZWWFKX-UHFFFAOYSA-N
Smiles COc1ccc(cc1)C(=O)C(=O)c1ccc(OC)cc1
InChI
InChI=1S/C16H14O4/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14O4
Molecular Weight 270.09
AlogP 2.77
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 52.6
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 1226-42-2
NORMAN SUSDAT
FDA SRS 98DR7869CR
PubChem 71043
ChemSpider 64201.0