Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	65302
Common Name:	Phthalaldehyde
Systematic Name:	benzene-1,2-dicarbaldehyde
Synonyms:	1,2-Benzenedicarboxaldehyde; 1,2-Diformylbenzene; OPA; OPTA; Phthalaldialdehyde; Phthaldialdehyde; Phthalic aldehyde; Phthalic dialdehyde; Phthalic dicarboxaldehyde; Phthalyldicarboxaldehyde; o-Phthaldehyde; o-Phthaldialdehyde; o-Phthalicdicarboxaldehyde; o-phthalaldehyde [PubChem Synonyms]
Exact Mass:	134.0368 (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:	C8H6O2
InChIKey:	ZWLUXSQADUDCSB-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoyl derivatives [C0000321]
ClassyFire direct parent:	Benzoyl derivatives [C0000321]
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc(C=O)c(c1)C=O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4807
CHEBI ID:	70851
HMDB ID:	HMDB0255866
Plant Metabolite Hub(Pmhub):	MS000007228

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