Keyword(s): Human Metabolites
Molecule Category Free-form
UNII RRM754RXFN
EPA CompTox DTXSID8065581

Structure

InChI Key GANSPRKOWQQXPE-UHFFFAOYSA-N
Smiles COCc1ccco1
InChI
InChI=1S/C6H8O2/c1-7-5-6-3-2-4-8-6/h2-4H,5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8O2
Molecular Weight 112.05
AlogP 1.43
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 22.37
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 13679-46-4
NORMAN SUSDAT
FDA SRS RRM754RXFN
PubChem 61661
ChemSpider 55566.0