Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8I2LI357GQ
EPA CompTox DTXSID40863116

Structure

InChI Key YDNLNVZZTACNJX-UHFFFAOYSA-N
Smiles O=C=NCC=1C=CC=CC1
InChI
InChI=1/C8H7NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7NO
Molecular Weight 133.05
AlogP 1.52
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 29.43
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 3173-56-6
NORMAN SUSDAT
FDA SRS 8I2LI357GQ
PubChem 76639