Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	66286
Common Name:	Oryzalin
Systematic Name:	4-(dipropylamino)-3,5-dinitrobenzenesulfonamide
RefMet Name:	Oryzalin
Synonyms:	3,5-Dinitro-N4,N4-dipropylsulfanilamide; 3,5-Dinitro-N4,N4-dipropylsulphanilamide [PubChem Synonyms]
Exact Mass:	346.0947 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C12H18N4O6S
InChIKey:	UNAHYJYOSSSJHH-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Aniline and substituted anilines [C0000284]
ClassyFire direct parent:	Dinitroanilines [C0003968]
Massbank MS spectra:	View MS spectra
SMILES:	CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-]
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	29393
CHEBI ID:	73163
KEGG ID:	C18877
EPA CompTox DB:	DTXCID904238
Plant Metabolite Hub(Pmhub):	MS000005292

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y