Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F37JMF7S7F
EPA CompTox DTXSID60194434

Structure

InChI Key DJLFOMMCQBAMAA-UHFFFAOYSA-N
Smiles COC(=O)c1cc(OC)c(N)cc1
InChI
InChI=1S/C9H11NO3/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5H,10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11N1O3
Molecular Weight 181.07
AlogP 1.06
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 61.55
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 41608-64-4
NORMAN SUSDAT
FDA SRS F37JMF7S7F
PubChem 602411
ChemSpider 523673.0