Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50631
Common Name:	3,4-dichloroaniline
Systematic Name:	3,4-dichloroaniline
RefMet Name:	3,4-Dichloroaniline
Synonyms:	1-amino-3,4-dichlorobenzene; 3,4-DCA; 3,4-Dichloranilin; 3,4-dichloraniline; 3,4-dichloroaniline; 3,4-dichlorobenzenamine; 4,5-dichloroaniline; m,p-dichloroaniline [PubChem Synonyms]
Exact Mass:	160.9799 (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:	C6H5Cl2N
InChIKey:	SDYWXFYBZPNOFX-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Halobenzenes [C0000035]
ClassyFire direct parent:	Dichlorobenzenes [C0002564]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(c(cc1N)Cl)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7257
CHEBI ID:	16767
HMDB ID:	HMDB0246025
KEGG ID:	C02791
MetaCyc ID:	34-DICHLOROANILINE
Plant Metabolite Hub(Pmhub):	MS000007772

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