Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YT67D88ODY
EPA CompTox DTXSID7049211

Structure

InChI Key WDZGGAFMGIOIQS-DHZHZOJOSA-N
Smiles [O-][N+](=O)c1ccc(/C=C/C(=O)c2ccccc2)cc1
InChI
InChI=1S/C15H11NO3/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19/h1-11H/b11-8+

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H11N1O3
Molecular Weight 253.07
AlogP 3.49
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 60.21
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 1222-98-6
NORMAN SUSDAT
FDA SRS YT67D88ODY
PubChem 5377323
ChemSpider 13987.0