Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49570
Common Name:	Benzidine
Systematic Name:	4-(4-aminophenyl)aniline
RefMet Name:	Benzidine
Synonyms:	[PubChem Synonyms]
Exact Mass:	184.1000 (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:	C12H12N2
InChIKey:	HFACYLZERDEVSX-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Biphenyls and derivatives [C0000041]
ClassyFire direct parent:	Benzidines [C0003955]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(ccc1c1ccc(cc1)N)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7111
HMDB ID:	HMDB0041835
KEGG ID:	C16444
Chemspider ID:	6844
EPA CompTox DB:	DTXCID80137
Plant Metabolite Hub(Pmhub):	MS000002239

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