Keyword(s): Human Metabolites
Molecule Category Free-form
UNII STY8TR253L
EPA CompTox DTXSID9062564

Structure

InChI Key PZVZGDBCMQBRMA-UHFFFAOYSA-N
Smiles OCCCc1ccncc1
InChI
InChI=1S/C8H11NO/c10-7-1-2-8-3-5-9-6-4-8/h3-6,10H,1-2,7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11N1O1
Molecular Weight 137.08
AlogP 1.01
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 33.12
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 2629-72-3
NORMAN SUSDAT
FDA SRS STY8TR253L
PubChem 72923
ChemSpider 7103.0