Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:06:57 UTC
Update Date2021-09-26 23:01:25 UTC
HMDB IDHMDB0250140
Secondary Accession NumbersNone
Metabolite Identification
Common NameChlorsulfaquinoxaline
DescriptionChlorsulfaquinoxaline belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring. Based on a literature review very few articles have been published on Chlorsulfaquinoxaline. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chlorsulfaquinoxaline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chlorsulfaquinoxaline 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
ChlorsulphaquinoxalineGenerator
5-Chloroquinoxaline-2-sulfanilamideMeSH
Chloroquinoxaline sulfonamideMeSH
Chemical FormulaC14H11ClN4O2S
Average Molecular Weight334.78
Monoisotopic Molecular Weight334.0291245
IUPAC Name4-amino-N-(5-chloroquinoxalin-2-yl)benzene-1-sulfonamide
Traditional Name4-amino-N-(5-chloroquinoxalin-2-yl)benzenesulfonamide
CAS Registry NumberNot Available
SMILES
NC1=CC=C(C=C1)S(=O)(=O)NC1=NC2=CC=CC(Cl)=C2N=C1
InChI Identifier
InChI=1S/C14H11ClN4O2S/c15-11-2-1-3-12-14(11)17-8-13(18-12)19-22(20,21)10-6-4-9(16)5-7-10/h1-8H,16H2,(H,18,19)
InChI KeyCTSNHMQGVWXIEG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentAminobenzenesulfonamides
Alternative Parents
Substituents
  • Aminobenzenesulfonamide
  • Diazanaphthalene
  • Quinoxaline
  • Benzenesulfonyl group
  • Aniline or substituted anilines
  • Aryl chloride
  • Aryl halide
  • Pyrazine
  • Organosulfonic acid amide
  • Imidolactam
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Heteroaromatic compound
  • Sulfonyl
  • Aminosulfonyl compound
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
PropertyValueSource
logP2.11ALOGPS
logP2.16ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)6.64ChemAxon
pKa (Strongest Basic)2.12ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area97.97 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity84.1 m³·mol⁻¹ChemAxon
Polarizability31.75 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+171.46830932474
DeepCCS[M-H]-169.1130932474
DeepCCS[M-2H]-203.10830932474
DeepCCS[M+Na]+178.50530932474
AllCCS[M+H]+174.232859911
AllCCS[M+H-H2O]+171.132859911
AllCCS[M+NH4]+177.132859911
AllCCS[M+Na]+177.932859911
AllCCS[M-H]-169.232859911
AllCCS[M+Na-2H]-168.832859911
AllCCS[M+HCOO]-168.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ChlorsulfaquinoxalineNC1=CC=C(C=C1)S(=O)(=O)NC1=NC2=CC=CC(Cl)=C2N=C14501.1Standard polar33892256
ChlorsulfaquinoxalineNC1=CC=C(C=C1)S(=O)(=O)NC1=NC2=CC=CC(Cl)=C2N=C13258.6Standard non polar33892256
ChlorsulfaquinoxalineNC1=CC=C(C=C1)S(=O)(=O)NC1=NC2=CC=CC(Cl)=C2N=C13306.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Chlorsulfaquinoxaline,1TMS,isomer #1C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CN=C3C(Cl)=CC=CC3=N2)C=C13423.7Semi standard non polar33892256
Chlorsulfaquinoxaline,1TMS,isomer #1C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CN=C3C(Cl)=CC=CC3=N2)C=C13158.1Standard non polar33892256
Chlorsulfaquinoxaline,1TMS,isomer #1C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CN=C3C(Cl)=CC=CC3=N2)C=C14555.3Standard polar33892256
Chlorsulfaquinoxaline,1TMS,isomer #2C[Si](C)(C)N(C1=CN=C2C(Cl)=CC=CC2=N1)S(=O)(=O)C1=CC=C(N)C=C13191.4Semi standard non polar33892256
Chlorsulfaquinoxaline,1TMS,isomer #2C[Si](C)(C)N(C1=CN=C2C(Cl)=CC=CC2=N1)S(=O)(=O)C1=CC=C(N)C=C13095.5Standard non polar33892256
Chlorsulfaquinoxaline,1TMS,isomer #2C[Si](C)(C)N(C1=CN=C2C(Cl)=CC=CC2=N1)S(=O)(=O)C1=CC=C(N)C=C14734.0Standard polar33892256
Chlorsulfaquinoxaline,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CN=C3C(Cl)=CC=CC3=N2)C=C1)[Si](C)(C)C3181.3Semi standard non polar33892256
Chlorsulfaquinoxaline,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CN=C3C(Cl)=CC=CC3=N2)C=C1)[Si](C)(C)C3193.1Standard non polar33892256
Chlorsulfaquinoxaline,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CN=C3C(Cl)=CC=CC3=N2)C=C1)[Si](C)(C)C4229.0Standard polar33892256
Chlorsulfaquinoxaline,2TMS,isomer #2C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CN=C3C(Cl)=CC=CC3=N2)[Si](C)(C)C)C=C13204.5Semi standard non polar33892256
Chlorsulfaquinoxaline,2TMS,isomer #2C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CN=C3C(Cl)=CC=CC3=N2)[Si](C)(C)C)C=C13221.5Standard non polar33892256
Chlorsulfaquinoxaline,2TMS,isomer #2C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CN=C3C(Cl)=CC=CC3=N2)[Si](C)(C)C)C=C14095.3Standard polar33892256
Chlorsulfaquinoxaline,3TMS,isomer #1C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CN=C3C(Cl)=CC=CC3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C3085.1Semi standard non polar33892256
Chlorsulfaquinoxaline,3TMS,isomer #1C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CN=C3C(Cl)=CC=CC3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C3290.1Standard non polar33892256
Chlorsulfaquinoxaline,3TMS,isomer #1C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CN=C3C(Cl)=CC=CC3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C3857.6Standard polar33892256
Chlorsulfaquinoxaline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CN=C3C(Cl)=CC=CC3=N2)C=C13669.0Semi standard non polar33892256
Chlorsulfaquinoxaline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CN=C3C(Cl)=CC=CC3=N2)C=C13385.5Standard non polar33892256
Chlorsulfaquinoxaline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CN=C3C(Cl)=CC=CC3=N2)C=C14504.4Standard polar33892256
Chlorsulfaquinoxaline,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CN=C2C(Cl)=CC=CC2=N1)S(=O)(=O)C1=CC=C(N)C=C13491.6Semi standard non polar33892256
Chlorsulfaquinoxaline,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CN=C2C(Cl)=CC=CC2=N1)S(=O)(=O)C1=CC=C(N)C=C13344.0Standard non polar33892256
Chlorsulfaquinoxaline,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CN=C2C(Cl)=CC=CC2=N1)S(=O)(=O)C1=CC=C(N)C=C14635.3Standard polar33892256
Chlorsulfaquinoxaline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CN=C3C(Cl)=CC=CC3=N2)C=C1)[Si](C)(C)C(C)(C)C3706.3Semi standard non polar33892256
Chlorsulfaquinoxaline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CN=C3C(Cl)=CC=CC3=N2)C=C1)[Si](C)(C)C(C)(C)C3610.9Standard non polar33892256
Chlorsulfaquinoxaline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CN=C3C(Cl)=CC=CC3=N2)C=C1)[Si](C)(C)C(C)(C)C4141.0Standard polar33892256
Chlorsulfaquinoxaline,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CN=C3C(Cl)=CC=CC3=N2)[Si](C)(C)C(C)(C)C)C=C13677.8Semi standard non polar33892256
Chlorsulfaquinoxaline,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CN=C3C(Cl)=CC=CC3=N2)[Si](C)(C)C(C)(C)C)C=C13679.9Standard non polar33892256
Chlorsulfaquinoxaline,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CN=C3C(Cl)=CC=CC3=N2)[Si](C)(C)C(C)(C)C)C=C14088.6Standard polar33892256
Chlorsulfaquinoxaline,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CN=C3C(Cl)=CC=CC3=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3804.0Semi standard non polar33892256
Chlorsulfaquinoxaline,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CN=C3C(Cl)=CC=CC3=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3942.4Standard non polar33892256
Chlorsulfaquinoxaline,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CN=C3C(Cl)=CC=CC3=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3928.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Chlorsulfaquinoxaline GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pc3-5911000000-271d035dfee208751bb72017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chlorsulfaquinoxaline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorsulfaquinoxaline 10V, Positive-QTOFsplash10-000i-0209000000-67ae8845950cb2d5e0e62017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorsulfaquinoxaline 20V, Positive-QTOFsplash10-0a4i-0902000000-dc082c67b4f126e446a62017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorsulfaquinoxaline 40V, Positive-QTOFsplash10-001i-9800000000-3b8757e17d0176610d722017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorsulfaquinoxaline 10V, Negative-QTOFsplash10-001i-0009000000-0c8d32990d04902920d62017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorsulfaquinoxaline 20V, Negative-QTOFsplash10-001i-0109000000-2ca51c6e5d0daed2629c2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorsulfaquinoxaline 40V, Negative-QTOFsplash10-0fbc-4920000000-55876aee81b6fd39112b2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorsulfaquinoxaline 10V, Positive-QTOFsplash10-000i-0009000000-c91b6bf0825660f0a2fc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorsulfaquinoxaline 20V, Positive-QTOFsplash10-0a4u-3905000000-5060da0cea715c055c432021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorsulfaquinoxaline 40V, Positive-QTOFsplash10-00kf-9410000000-fa0302f0dea7c5645aec2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorsulfaquinoxaline 10V, Negative-QTOFsplash10-001i-0009000000-b0c277aeb868140705ab2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorsulfaquinoxaline 20V, Negative-QTOFsplash10-001i-3009000000-83e155797e93441dfbea2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorsulfaquinoxaline 40V, Negative-QTOFsplash10-001i-9200000000-735e005b29c400c33ae32021-10-12Wishart 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 IDDB12921
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID65384
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound72462
PDB IDNot Available
ChEBI IDNot Available
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 ]