RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0030845
RefMet name	Dimercaprol
Systematic name	2,3-disulfanylpropan-1-ol
Synonyms	PubChem Synonyms
Exact mass	124.001659 (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	C3H8OS2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43705 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2
InChIKey	WQABCVAJNWAXTE-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(C(CS)S)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organosulfur compounds
Main Class	Organosulfur compounds
Sub Class	Alkylthiols
Distribution of Dimercaprol 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 Dimercaprol
External Links
Pubchem CID	3080
ChEBI ID	64198
KEGG ID	C02924
HMDB ID	HMDB0015677
Chemspider ID	2971
MetaCyc ID	23-DIMERCAPTOPROPAN-1-OL
EPA CompTox	DTXCID3020461
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)