Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1DJM7P148S
EPA CompTox DTXSID80144638

Structure

InChI Key NJCVPQRHRKYSAZ-UHFFFAOYSA-N
Smiles OCCCc1ccc(O)cc1
InChI
InChI=1S/C9H12O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,10-11H,1-2,7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O2
Molecular Weight 152.08
AlogP 1.32
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 10210-17-0
NORMAN SUSDAT
FDA SRS 1DJM7P148S
PubChem 82452
ChemSpider 74410.0