Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52871
Common Name:	(4-chlorophenoxy)acetic acid
Systematic Name:	(4-chlorophenoxy)acetic acid
Synonyms:	(p-chlorophenoxy)acetic acid; 4-CPA; 4-Chlorophenoxyacetate; 4-Chlorphenoxyessigsaeure; 4-chlorophenoxyacetic acid; para-chlorophenoxyacetic acid [PubChem Synonyms]
Exact Mass:	186.0084 (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:	C8H7ClO3
InChIKey:	SODPIMGUZLOIPE-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Phenoxyacetic acid derivatives
ClassyFire direct parent:	Phenoxyacetic acid derivatives
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(ccc1Cl)OCC(=O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	26229
CHEBI ID:	1808
HMDB ID:	HMDB0246399
EPA CompTox DB:	DTXCID7014282
Plant Metabolite Hub(Pmhub):	MS000001870

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.