Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KK52J0MQ7D
EPA CompTox DTXSID80220224

Structure

InChI Key XSBKXUJEVYHSNO-UHFFFAOYSA-N
Smiles Cc1ccc(N)c(C)c1O
InChI
InChI=1S/C8H11NO/c1-5-3-4-7(9)6(2)8(5)10/h3-4,10H,9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11N1O1
Molecular Weight 137.08
AlogP 1.59
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 46.25
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 6994-64-5
NORMAN SUSDAT
FDA SRS KK52J0MQ7D
PubChem 81477
ChemSpider 73515.0