Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4064393

Structure

InChI Key BHGPJFYAYGPWHG-UHFFFAOYSA-N
Smiles CC(C)c1c(/C=C(C)/C=O)cccc1
InChI
InChI=1S/C13H16O/c1-10(2)13-7-5-4-6-12(13)8-11(3)9-14/h4-10H,1-3H3/b11-8+

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16O1
Molecular Weight 188.12
AlogP 3.41
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 6502-23-4
NORMAN SUSDAT
ChemSpider 21172543.0