Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BLE7M46MUT
EPA CompTox DTXSID1060348

Structure

InChI Key JATAKEDDMQNPOQ-UHFFFAOYSA-N
Smiles COc1cc(OC)c(C(=O)O)c(OC)c1
InChI
InChI=1S/C10H12O5/c1-13-6-4-7(14-2)9(10(11)12)8(5-6)15-3/h4-5H,1-3H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O5
Molecular Weight 212.07
AlogP 1.41
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 64.99
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 570-02-5
NORMAN SUSDAT
FDA SRS BLE7M46MUT
PubChem 68441
ChemSpider 61721.0