Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID70966225

Structure

InChI Key GJRJTYFSORWKBE-UHFFFAOYSA-N
Smiles CCCC(=O)C1=C(C(=C(C=C1O)OC)C)O
InChI
InChI=1S/C12H16O4/c1-4-5-8(13)11-9(14)6-10(16-3)7(2)12(11)15/h6,14-15H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O4
Molecular Weight 224.1
AlogP 2.4
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 66.76
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 519-40-4
NORMAN SUSDAT
PubChem 122841
ChemSpider 109505.0