Keyword(s): Drinking Water Chemicals
Molecule Category Free-form
EPA CompTox DTXSID20887219

Structure

InChI Key IEPWIPZLLIOZLU-ONEGZZNKSA-N
Smiles CCC=CCCOC(=O)c1ccccc1O
InChI
InChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3/b4-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16O3
Molecular Weight 220.11
AlogP 2.91
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 46.53
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 68141-22-0
NORMAN SUSDAT
PubChem 6021887
ChemSpider 4782327.0