Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UVN42ZC9BD
EPA CompTox DTXSID1062207

Structure

InChI Key BIGQPYZPEWAPBG-UHFFFAOYSA-N
Smiles COC(=O)c1cc(OC)c(OC)cc1
InChI
InChI=1S/C10H12O4/c1-12-8-5-4-7(10(11)14-3)6-9(8)13-2/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O4
Molecular Weight 196.07
AlogP 1.49
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 44.76
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 2150-38-1
NORMAN SUSDAT
FDA SRS UVN42ZC9BD
PubChem 16522
ChemSpider 15661.0