Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MS598KEL3M
EPA CompTox DTXSID3036286

Structure

InChI Key HLCSDJLATUNSSI-UHFFFAOYSA-N
Smiles CC(C)=CCCC(C)=CC#N
InChI
InChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H15N1
Molecular Weight 149.12
AlogP 3.2
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 23.79
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 5146-66-7
NORMAN SUSDAT
FDA SRS MS598KEL3M
PubChem 21768
ChemSpider 1267636.0