Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	152456
Common Name:	Chloroxylenol
Systematic Name:	4-chloro-3,5-dimethylphenol
Synonyms:	2-chloro-5-hydroxy-1,3-dimethylbenzene; 2-chloro-5-hydroxy-m-xylene; 2-Chloro-m-xylenol; 3,5-dimethyl-4-chlorophenol; 4-chloro-1-hydroxy-3,5-dimethylbenzene; 4-chloro-3,5-dimethylphenol; 4-chloro-m-xylenol; chloro-xylenol; Chloroxylenol; cloroxilenol; p-chloro-3,5-xylenol; p-chloro-m-xylenol; parachlorometaxylenol; PCMX [PubChem Synonyms]
Exact Mass:	156.0342 (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:	C8H9ClO
InChIKey:	OSDLLIBGSJNGJE-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Phenols
ClassyFire subclass:	Cresols
ClassyFire direct parent:	Meta cresols
SMILES:	Cc1cc(cc(C)c1Cl)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2723
HMDB ID:	HMDB0246387
Drugbank ID:	DB11121
EPA CompTox DB:	DTXCID8012316
Plant Metabolite Hub(Pmhub):	MS000023935

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.