Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3066849

Structure

InChI Key MTDRWWFCMSDTBL-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(C)c(c1)C(=O)OC
InChI
InChI=1S/C11H12O4/c1-7-4-5-8(10(12)14-2)6-9(7)11(13)15-3/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12O4
Molecular Weight 208.07
AlogP 1.57
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 52.6
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 23038-61-1
NORMAN SUSDAT
PubChem 89971
ChemSpider 81218.0