Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3479W9P84T
EPA CompTox DTXSID2062402

Structure

InChI Key WGESLFUSXZBFQF-UHFFFAOYSA-N
Smiles CN(CC=C)CC=C
InChI
InChI=1S/C7H13N/c1-4-6-8(3)7-5-2/h4-5H,1-2,6-7H2,3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H13N1
Molecular Weight 111.1
AlogP 1.29
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 3.24
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 2424-01-3
NORMAN SUSDAT
FDA SRS 3479W9P84T
PubChem 75501
ChemSpider 68029.0