RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0199391
RefMet name	Dichlorophen
Systematic name	4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol
Synonyms	PubChem Synonyms
Exact mass	268.005785 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C13H10Cl2O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	152601 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2
InChIKey	MDNWOSOZYLHTCG-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(c(Cc2cc(ccc2O)Cl)cc1Cl)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Diphenylmethanes
Distribution of Dichlorophen in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Dichlorophen
External Links
Pubchem CID	3037
ChEBI ID	34689
HMDB ID	HMDB0251200
EPA CompTox	DTXCID901824
ChEMBL DB	CHEMBL33845
Drugbank DB	DB11396
Spectral data for Dichlorophen standards
MassBank(EU)	View MS spectra