Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UI9I3Y6WTZ
EPA CompTox DTXSID2051500

Structure

InChI Key OSIGJGFTADMDOB-UHFFFAOYSA-N
Smiles COc1cccc(C)c1
InChI
InChI=1S/C8H10O/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10O1
Molecular Weight 122.07
AlogP 2.0
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 100-84-5
NORMAN SUSDAT
FDA SRS UI9I3Y6WTZ
PubChem 7530
ChemSpider 21106135.0