RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0050305
RefMet name	Prontosil
Systematic name	4-[(2,4-diaminophenyl)diazenyl]benzenesulfonamide
Synonyms	PubChem Synonyms
Exact mass	291.078997 (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	C12H13N5O2S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	53388 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)/b17-16+
InChIKey	ABBQGOCHXSPKHJ-WUKNDPDISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(c(cc1N)N)/N=N/c1ccc(cc1)S(=O)(=O)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Azobenzenes
Sub Class	Azobenzenes
Distribution of Prontosil in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Prontosil
External Links
Pubchem CID	66895
ChEBI ID	8464
KEGG ID	C07573
HMDB ID	HMDB0256807
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)