Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0F897O3O4M
EPA CompTox DTXSID2044474

Structure

InChI Key SBUIQTMDIOLKAL-UHFFFAOYSA-N
Smiles OCC=1C=CC=CC1CC
InChI
InChI=1/C9H12O/c1-2-8-5-3-4-6-9(8)7-10/h3-6,10H,2,7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O
Molecular Weight 136.09
AlogP 1.74
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 93-54-9
NORMAN SUSDAT
FDA SRS 0F897O3O4M
PubChem 5225083