Keyword(s): Human Metabolites
Molecule Category Free-form
UNII C9096D920O
EPA CompTox DTXSID701298647

Structure

InChI Key YTFVRYKNXDADBI-UHFFFAOYSA-N
Smiles COc1cc(/C=C/C(=O)O)cc(OC)c1OC
InChI
InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14O5
Molecular Weight 238.08
AlogP 1.81
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 64.99
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 20329-98-0
NORMAN SUSDAT
FDA SRS C9096D920O
PubChem 7021
ChemSpider 6754.0