Keyword(s): Human Metabolites
Molecule Category Free-form
UNII L245EPX4QQ
EPA CompTox DTXSID20175840

Structure

InChI Key MGLIMPUPAKQITQ-UHFFFAOYSA-N
Smiles COC(=O)c1c(OC)c(OC)ccc1
InChI
InChI=1S/C10H12O4/c1-12-8-6-4-5-7(9(8)13-2)10(11)14-3/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 2150-42-7
NORMAN SUSDAT
FDA SRS L245EPX4QQ
PubChem 75075
ChemSpider 67627.0