Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50216634

Structure

InChI Key BJNYCVKDFWCNLT-UHFFFAOYSA-N
Smiles COC(=O)c1c2OCCCOc2ccc1
InChI
InChI=1S/C11H12O4/c1-13-11(12)8-4-2-5-9-10(8)15-7-3-6-14-9/h2,4-5H,3,6-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12O4
Molecular Weight 208.07
AlogP 1.63
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 44.76
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 66410-66-0
NORMAN SUSDAT
PubChem 6455320
ChemSpider 4957589.0