Phenothrin II (CHEM008276)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:42:32 UTC
Update Date2016-11-09 01:13:46 UTC
Accession NumberCHEM008276
Identification
Common NamePhenothrin II
ClassSmall Molecule
DescriptionA sulfonamide incorporating a guanidine moiety used to block the synthesis of folic acid; mostly used in veterinary medicine
Contaminant Sources
  • My Exposome Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(4-Aminophenyl)sulfonylguanidineChEBI
SulfaguanidinChEBI
SulfaguanidinaChEBI
SulfaguanidinumChEBI
SulfaguanilChEBI
SulfaguineChEBI
SulfanilguanidineChEBI
SulfanilylguanidineChEBI
SulfoguanidineChEBI
SulfoguanilChEBI
SulfoguanylChEBI
SulfoguenilChEBI
SulphaguanidineChEBI
2-(4-Aminophenyl)sulphonylguanidineGenerator
SulphaguanidinGenerator
SulphaguanidinaGenerator
SulphaguanidinumGenerator
SulphaguanilGenerator
SulphaguineGenerator
SulphanilguanidineGenerator
SulphanilylguanidineGenerator
SulphoguanidineGenerator
SulphoguanilGenerator
SulphoguanylGenerator
SulphoguenilGenerator
SulfaguanidineGenerator
GastroEntericanis biocaninaMeSH
veto CentreMeSH
gastro-Entericanis biocaninaMeSH
veto-CentreMeSH
gastro Entericanis biocaninaMeSH
N-(4-Aminobenzenesulphonyl)guanidineGenerator
Chemical FormulaC7H10N4O2S
Average Molecular Mass214.240 g/mol
Monoisotopic Mass214.052 g/mol
CAS Registry Number26046-85-5
IUPAC NameN-(4-aminobenzenesulfonyl)guanidine
Traditional Nameaterian
SMILESNC(=N)NS(=O)(=O)C1=CC=C(N)C=C1
InChI IdentifierInChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)
InChI KeyBRBKOPJOKNSWSG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentBenzenesulfonamides
Alternative Parents
Substituents
  • Benzenesulfonamide
  • Benzenesulfonyl group
  • Aniline or substituted anilines
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Guanidine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.8 g/LALOGPS
logP-0.55ALOGPS
logP-0.52ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)10.53ChemAxon
pKa (Strongest Basic)7.72ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area122.06 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity63.75 m³·mol⁻¹ChemAxon
Polarizability19.87 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9310000000-8ce0f968980ecfc6fce0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0a4i-1900000000-95dc6d24a8e97c5bb432Spectrum
LC-MS/MSLC-MS/MS Spectrum - -1V, Positivesplash10-0a4i-1900000000-95dc6d24a8e97c5bb432Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03k9-0590000000-1af3e5f883f500f2e3edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-2910000000-7d2168cf68b6a5693cbfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9000000000-1148a42b084e8830c7bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00xr-0940000000-36287c31659dc9fab6bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-07ou-6920000000-b70a8d4b35e9cee0f326Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02bf-9100000000-30a60e437b4c367d4ac6Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB13726
HMDB IDHMDB0258573
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkSulfaguanidine
Chemspider ID5133
ChEBI ID94621
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17393284
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20726233
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22197018
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=26327456
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=29145096
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=30580515