Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Z0P021V3TI
EPA CompTox DTXSID50870432

Structure

InChI Key DQSHFKPKFISSNM-UHFFFAOYSA-N
Smiles Cc1oc2ccccc2n1
InChI
InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N1O1
Molecular Weight 133.05
AlogP 2.14
Hydrogen Bond Acceptor 2.0
Polar Surface Area 26.03
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 95-21-6
NORMAN SUSDAT
FDA SRS Z0P021V3TI
PubChem 7225
ChemSpider 6955.0