Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6E4MK4DV6C
EPA CompTox DTXSID70196045

Structure

InChI Key STJIISDMSMJQQK-UHFFFAOYSA-N
Smiles OCc1cocc1
InChI
InChI=1S/C5H6O2/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H6O2
Molecular Weight 98.04
AlogP 0.77
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 33.37
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 4412-91-3
NORMAN SUSDAT
FDA SRS 6E4MK4DV6C
PubChem 20449
ChemSpider 19259.0