Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 11W1883EFB
EPA CompTox DTXSID8043783

Structure

InChI Key ZFIQGRISGKSVAG-UHFFFAOYSA-N
Smiles CNc1ccc(O)cc1
InChI
InChI=1S/C7H9NO/c1-8-6-2-4-7(9)5-3-6/h2-5,8-9H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9N1O1
Molecular Weight 123.07
AlogP 1.43
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 32.26
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 150-75-4
NORMAN SUSDAT
FDA SRS 11W1883EFB
PubChem 5931
ChemSpider 5718.0