Keyword(s): Human Metabolites
Molecule Category Free-form
UNII WNP6B85WWU
EPA CompTox DTXSID2075396

Structure

InChI Key KYGSYTRHCDNSGS-UHFFFAOYSA-N
Smiles C=CCCC(=O)c1ccccc1
InChI
InChI=1S/C11H12O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h2,4-8H,1,3,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12O1
Molecular Weight 160.09
AlogP 2.84
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 3240-29-7
NORMAN SUSDAT
FDA SRS WNP6B85WWU
PubChem 101362
ChemSpider 91592.0