Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UEU57DSL26
EPA CompTox DTXSID50145819

Structure

InChI Key RIWNFZUWWRVGEU-UHFFFAOYSA-N
Smiles [C-]#[N+]CC=1C=CC=CC1
InChI
InChI=1/C8H7N/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8N
Molecular Weight 117.06
AlogP 2.11
Number of Rotational Bond 1.0
Polar Surface Area 4.36
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 10340-91-7
NORMAN SUSDAT
FDA SRS UEU57DSL26
PubChem 82558