Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2JCY5NG0OR
EPA CompTox DTXSID6068563

Structure

InChI Key VMAQXZDICAYJMS-UHFFFAOYSA-N
Smiles O=C(OCC)C=1C=COC1C=2C=CC=CC2
InChI
InChI=1/C13H12O3/c1-2-15-13(14)11-8-9-16-12(11)10-6-4-3-5-7-10/h3-9H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H12O3
Molecular Weight 216.08
AlogP 3.12
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 39.44
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 50626-02-3
NORMAN SUSDAT
FDA SRS 2JCY5NG0OR
PubChem 62007