Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3N6AX0B7PA
EPA CompTox DTXSID2060751

Structure

InChI Key OIALIKXMLIAOSN-UHFFFAOYSA-N
Smiles CCCc1ncccc1
InChI
InChI=1S/C8H11N/c1-2-5-8-6-3-4-7-9-8/h3-4,6-7H,2,5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11N1
Molecular Weight 121.09
AlogP 2.03
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 12.89
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 622-39-9
NORMAN SUSDAT
FDA SRS 3N6AX0B7PA
PubChem 69320
ChemSpider 62530.0