Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51414
Common Name:	Chlorohydroquinone
Systematic Name:	2-chlorobenzene-1,4-diol
Synonyms:	1,4-dihydroxyl-2-chlorobenzene; 2,5-Dihydroxychlorobenzene; 2-Chloro-1,4-hydroxyquinone; 2-Chlorohydroquinone; 2-chloro-1,4-benzenediol; Monochlorohydroquinone [PubChem Synonyms]
Exact Mass:	143.9978 (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:	C6H5ClO2
InChIKey:	AJPXTSMULZANCB-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Phenols
ClassyFire subclass:	1,4-dihydroxy-2-halobenzenoids
ClassyFire direct parent:	1,4-dihydroxy-2-halobenzenoids
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(c(cc1O)Cl)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	301
CHEBI ID:	27675
BMRB ID:	bmse000358
MetaCyc ID:	CHLOROHYDROQUINONE
NP-MRD ID(NMR):	NP0002708
EPA CompTox DB:	DTXCID9043065
Plant Metabolite Hub(Pmhub):	MS000019243

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.