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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:52:52 UTC
Update Date2021-09-26 23:09:56 UTC
HMDB IDHMDB0255277
Secondary Accession NumbersNone
Metabolite Identification
Common NameN,N''-Sulfonylbisurea
DescriptionN,N''-Sulfonylbisurea, also known as sulfonylurea or N,n''-sulphonyldiurea, belongs to the class of organic compounds known as organic sulfuric acids and derivatives. These are organic compounds containing the sulfuric acid or a derivative thereof. Based on a literature review very few articles have been published on N,N''-Sulfonylbisurea. This compound has been identified in human blood as reported by (PMID: 31557052 ). N,n''-sulfonylbisurea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N,N''-Sulfonylbisurea is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
SulfonylureaChEBI
SulphonylureaGenerator
N,N''-sulphonylbisureaGenerator
N,N''-sulphonyldiureaHMDB
N,N''-sulfonylbisureaChEBI
Chemical FormulaC2H6N4O4S
Average Molecular Weight182.15
Monoisotopic Molecular Weight182.010975863
IUPAC Name[(carbamoylamino)sulfonyl]urea
Traditional Namesulfonylurea
CAS Registry NumberNot Available
SMILES
NC(=O)NS(=O)(=O)NC(N)=O
InChI Identifier
InChI=1S/C2H6N4O4S/c3-1(7)5-11(9,10)6-2(4)8/h(H3,3,5,7)(H3,4,6,8)
InChI KeyNRCPVGIMMWPWGT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic sulfuric acids and derivatives. These are organic compounds containing the sulfuric acid or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassNot Available
Direct ParentOrganic sulfuric acids and derivatives
Alternative Parents
Substituents
  • Organic sulfuric acid or derivatives
  • Carboximidic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N,N''-Sulfonylbisurea GC-MS (Non-derivatized) - 70eV, Positivesplash10-03l3-7900000000-af9d05d458e2604460bc2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N,N''-Sulfonylbisurea GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID94617
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound104818
PDB IDNot Available
ChEBI ID26831
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]