Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8072168

Structure

InChI Key NCZFBVMGEJVRDI-UHFFFAOYSA-N
Smiles CCC(C)(C)OOC(=O)c1c(C)cccc1
InChI
InChI=1S/C13H18O3/c1-5-13(3,4)16-15-12(14)11-9-7-6-8-10(11)2/h6-9H,5H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O3
Molecular Weight 222.13
AlogP 3.27
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 35.53
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 70833-39-5
NORMAN SUSDAT
PubChem 116894
ChemSpider 104479.0