Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XBA82A8RYZ
EPA CompTox DTXSID1060760

Structure

InChI Key DSNYFFJTZPIKFZ-UHFFFAOYSA-N
Smiles CCCOc1ccccc1
InChI
InChI=1S/C9H12O/c1-2-8-10-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O1
Molecular Weight 136.09
AlogP 2.48
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 9.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 622-85-5
NORMAN SUSDAT
FDA SRS XBA82A8RYZ
PubChem 12155
ChemSpider 11655.0