Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9F93674JBB
EPA CompTox DTXSID10166186

Structure

InChI Key BPBDZXFJDMJLIB-UHFFFAOYSA-N
Smiles OCC(CO)c1ccccc1
InChI
InChI=1S/C9H12O2/c10-6-9(7-11)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O2
Molecular Weight 152.08
AlogP 0.75
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 40.46
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 1570-95-2
NORMAN SUSDAT
FDA SRS 9F93674JBB
PubChem 254178
ChemSpider 222786.0