Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0072015

Structure

InChI Key LNRUJSUKKBJFOM-UHFFFAOYSA-N
Smiles COC1=CC=CCC1
InChI
InChI=1S/C7H10O/c1-8-7-5-3-2-4-6-7/h2-3,5H,4,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10O1
Molecular Weight 110.07
AlogP 1.87
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 69912-91-0
NORMAN SUSDAT
PubChem 75098
ChemSpider 67649.0