Keyword(s): Human Metabolites
Molecule Category Free-form
UNII D2ZYJ76T9A
EPA CompTox DTXSID50200937

Structure

InChI Key YNCKBAUMTMYXSC-UHFFFAOYSA-N
Smiles CCCCc1ccc(O)c(c1)[N+](=O)[O-]
InChI
InChI=1S/C10H13NO3/c1-2-3-4-8-5-6-10(12)9(7-8)11(13)14/h5-7,12H,2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13N1O3
Molecular Weight 195.09
AlogP 2.64
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 63.37
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 52899-59-9
NORMAN SUSDAT
FDA SRS D2ZYJ76T9A
PubChem 104353
ChemSpider 94208.0