Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YM7NK945JZ
EPA CompTox DTXSID80202762

Structure

InChI Key XQIOBBHIEUGFCI-UHFFFAOYSA-N
Smiles O=C1CCn2ccccc2=N1
InChI
InChI=1S/C8H8N2O/c11-8-4-6-10-5-2-1-3-7(10)9-8/h1-3,5H,4,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8N2O1
Molecular Weight 148.06
AlogP 0.7
Hydrogen Bond Acceptor 2.0
Polar Surface Area 32.67
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 5439-14-5
NORMAN SUSDAT
FDA SRS YM7NK945JZ
PubChem 79500
ChemSpider 71810.0