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

Structure

InChI Key PTMOFMXIIKUMTA-GQCTYLIASA-N
Smiles O=C(OCC)C=CC1=CC=C2OCOC2=C1
InChI
InChI=1/C12H12O4/c1-2-14-12(13)6-4-9-3-5-10-11(7-9)16-8-15-10/h3-7H,2,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12O4
Molecular Weight 220.07
AlogP 1.99
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 44.76
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 24393-66-6
NORMAN SUSDAT
PubChem 5376274