Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4TIV4S045F
EPA CompTox DTXSID90865721

Structure

InChI Key NGSXTBFUMNXJDK-UHFFFAOYSA-N
Smiles O=C1C=C2C=C(C)CCC2CC1
InChI
InChI=1/C11H14O/c1-8-2-3-9-4-5-11(12)7-10(9)6-8/h6-7,9H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O
Molecular Weight 162.1
AlogP 2.63
Hydrogen Bond Acceptor 1.0
Polar Surface Area 17.07
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 34545-88-5
NORMAN SUSDAT
FDA SRS 4TIV4S045F
PubChem 61935