Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TST5UMI4J4
EPA CompTox DTXSID70219243

Structure

InChI Key RGSODMOUXWISAG-UHFFFAOYSA-N
Smiles C#CCNCC#C
InChI
InChI=1S/C6H7N/c1-3-5-7-6-4-2/h1-2,7H,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7N1
Molecular Weight 93.06
AlogP -0.16
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 12.03
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 6921-28-4
NORMAN SUSDAT
FDA SRS TST5UMI4J4
PubChem 23350
ChemSpider 21835.0