Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 08760H16R0
EPA CompTox DTXSID5057624

Structure

InChI Key QRBVCAWHUSTDOT-UHFFFAOYSA-N
Smiles COCCc1ccccn1
InChI
InChI=1S/C8H11NO/c1-10-7-5-8-4-2-3-6-9-8/h2-4,6H,5,7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11N1O1
Molecular Weight 137.08
AlogP 1.27
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 22.12
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 114-91-0
NORMAN SUSDAT
FDA SRS 08760H16R0
PubChem 66991
ChemSpider 60349.0