Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 43SZ9W4FPB
EPA CompTox DTXSID00195647

Structure

InChI Key IYOLJLGYJMJLSU-UHFFFAOYSA-N
Smiles N#CCCn1cccc1
InChI
InChI=1S/C7H8N2/c8-4-3-7-9-5-1-2-6-9/h1-2,5-6H,3,7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8N2
Molecular Weight 120.07
AlogP 1.4
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 28.72
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 43036-06-2
NORMAN SUSDAT
FDA SRS 43SZ9W4FPB
PubChem 96527
ChemSpider 87143.0