Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 62ZL28267H

Structure

InChI Key XRNPHZPFAWLRNJ-UHFFFAOYSA-N
Smiles CC1=CC(=O)OC1O
InChI
InChI=1S/C5H6O3/c1-3-2-4(6)8-5(3)7/h2,5,7H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H6O3
Molecular Weight 114.03
AlogP -0.19
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 46.53
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 70143-04-3
NORMAN SUSDAT
FDA SRS 62ZL28267H
PubChem 115301
ChemSpider 103160.0