Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4N899ESJ5B
EPA CompTox DTXSID80170179

Structure

InChI Key ALQKEYVDQYGZDN-UHFFFAOYSA-N
Smiles Cc1cccc(N)c1O
InChI
InChI=1S/C7H9NO/c1-5-3-2-4-6(8)7(5)9/h2-4,9H,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9N1O1
Molecular Weight 123.07
AlogP 1.28
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 46.25
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 17672-22-9
NORMAN SUSDAT
FDA SRS 4N899ESJ5B
PubChem 413657
ChemSpider 366251.0