Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38235
Common Name:	Aniline
Systematic Name:	aniline
RefMet Name:	Aniline
Synonyms:	[PubChem Synonyms]
Exact Mass:	93.0578 (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:	C6H7N
InChIKey:	PAYRUJLWNCNPSJ-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Aniline and substituted anilines [C0000284]
ClassyFire direct parent:	Aniline and substituted anilines [C0000284]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc(cc1)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6115
CHEBI ID:	17296
HMDB ID:	HMDB0003012
KEGG ID:	C00292
Chemspider ID:	5889
METLIN ID:	489
MetaCyc ID:	ANILINE
NP-MRD ID(NMR):	NP0001237
EPA CompTox DB:	DTXCID9090
Plant Metabolite Hub(Pmhub):	MS000006769

Calculated physicochemical properties (?):

Heavy Atoms:	7
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	0
van der Waals Molecular volume:	92.18 Å3 molecule-1
Toplogical Polar Sufrace Area:	26.02 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	0
logP:	1.27
Molar Refractivity:	30.85
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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