Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51281
Common Name:	4-chloroaniline
Systematic Name:	4-chloroaniline
RefMet Name:	4-Chloroaniline
Synonyms:	4-Amino-1-chlorobenzene; 4-Chlorobenzenamine; p-Chloroaniline; para-Chloroaniline [PubChem Synonyms]
Exact Mass:	127.0189 (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:	C6H6ClN
InChIKey:	QSNSCYSYFYORTR-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
SMILES:	c1cc(ccc1Cl)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7812
CHEBI ID:	20331
HMDB ID:	HMDB0246391
Plant Metabolite Hub(Pmhub):	MS000007777

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