Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AFA5SA2NA5
EPA CompTox DTXSID6067412

Structure

InChI Key MAUCRURSQMOFGV-UHFFFAOYSA-N
Smiles CCCc1ccc(C=O)cc1
InChI
InChI=1S/C10H12O/c1-2-3-9-4-6-10(8-11)7-5-9/h4-8H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O1
Molecular Weight 148.09
AlogP 2.45
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 28785-06-0
NORMAN SUSDAT
FDA SRS AFA5SA2NA5
PubChem 120047
ChemSpider 107171.0