Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 23G40PRP93
EPA CompTox DTXSID2021492

Structure

InChI Key SUSQOBVLVYHIEX-UHFFFAOYSA-N
Smiles N#CCc1ccccc1
InChI
InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N1
Molecular Weight 117.06
AlogP 1.75
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 23.79
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 140-29-4
NORMAN SUSDAT
FDA SRS 23G40PRP93
PubChem 8794
ChemSpider 13839308.0