Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67552
Common Name:	4-Chlorobenzaldehyde
Systematic Name:	4-chlorobenzaldehyde
RefMet Name:	4-Chlorobenzaldehyde
Synonyms:	P-CHLOROBENZALDEHYDE; Benzaldehyde, p-chloro-; Benzaldehyde, 4-chloro-; p-Chlorobenzenecarboxaldehyde [PubChem Synonyms]
Exact Mass:	140.0029 (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:	C7H5ClO
InChIKey:	AVPYQKSLYISFPO-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoyl derivatives [C0000321]
ClassyFire direct parent:	Benzoyl derivatives [C0000321]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(ccc1C=O)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7726
HMDB ID:	HMDB0246392
KEGG ID:	C06648
BMRB ID:	bmse001029
EPA CompTox DB:	DTXCID501860
Plant Metabolite Hub(Pmhub):	MS000019277

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