Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XV2A2D8595
EPA CompTox DTXSID60223238

Structure

InChI Key UMJSCPRVCHMLSP-UHFFFAOYSA-N
Smiles COc1cccnc1
InChI
InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7N1O1
Molecular Weight 109.05
AlogP 1.09
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 22.12
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 7295-76-3
NORMAN SUSDAT
FDA SRS XV2A2D8595
PubChem 23719
ChemSpider 22179.0