Benzenesulfonic acid, 4-methyl-, 2-(aminocarbonyl)hydrazide (CED0173977)

Record Information
Version1.0
Creation Date2016-05-19 02:58:06 UTC
Update Date2026-08-24 12:18:52 UTC
Accession NumberCHEM009096
Identification
Common NameBenzenesulfonic acid, 4-methyl-, 2-(aminocarbonyl)hydrazide
ClassSmall Molecule
Description
Benzenesulfonic acid, 4-methyl-, 2-(aminocarbonyl)hydrazide is an organic compound with the formula C8H11N3O3S and an average molecular weight of 229.25 g/mol. Benzenesulfonic acid, 4-methyl-, 2-(aminocarbonyl)hydrazide belongs to the benzenesulfonamides, a subclass of benzene and substituted derivatives within the organic compounds. Industrially, the compound is utilized as a foamant. It is used in various plastics, including polypropylene, polystyrene, polyamide, acrylonitrile butadiene styrene, polyvinyl chloride, low-density polyethylene, and high-density polyethylene. Additionally, it is present in high impact polystyrene. The compound has been identified in eight recorded sources. Within the building and construction sector, it is found in tents or canopies, ceilings, fencing, and stairs and ramps. In the context of electrical and electronic equipment, it is released from or found in magnets, communication cables or conductors, coils, and antennas.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
p-Toluenesulfonyl semicarbazideMeSH
4-Toluenesulfonyl semicarbazideMeSH
N-(4-Methylbenzenesulfonamido)carbamimidateGenerator
N-(4-Methylbenzenesulphonamido)carbamimidateGenerator
N-(4-Methylbenzenesulphonamido)carbamimidic acidGenerator
Chemical FormulaC8H11N3O3S
Average Molecular Mass229.250 g/mol
Monoisotopic Mass229.052 g/mol
CAS Registry Number10396-10-8
IUPAC NameN-(4-methylbenzenesulfonamido)carbamimidic acid
Traditional NameN-(4-methylbenzenesulfonamido)carbamimidic acid
SMILESCC1=CC=C(C=C1)S(=O)(=O)NNC(O)=N
InChI IdentifierInChI=1S/C8H11N3O3S/c1-6-2-4-7(5-3-6)15(13,14)11-10-8(9)12/h2-5,11H,1H3,(H3,9,10,12)
InChI KeyVRFNYSYURHAPFL-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
  • Tosyl compound
  • Benzenesulfonyl group
  • Toluene
  • Hydrazinosulfonyl compound
  • Sulfonohydrazide
  • Semicarbazide
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Carbonic acid derivative
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • 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
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.4 g/LALOGPS
logP0.27ALOGPS
logP-0.53ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)-3.9ChemAxon
pKa (Strongest Basic)15.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area102.28 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity76.35 m³·mol⁻¹ChemAxon
Polarizability21.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-3690000000-c6b42f4f9ff6d61ead02Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-2910000000-023bf6bd0165e2f6046bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-054o-9000000000-3ec981edcaf63146f23dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-002u-5980000000-8ab4d8d003c6f2614892Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052o-6920000000-0796ba34417931fd3dbcNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9200000000-6df51687b7eb79db3ee8Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2514.0Log mg/kg[1400:4500]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
495CeilingsBuilding & ConstructionNot Available
496FencingBuilding & ConstructionNot Available
500Stairs And RampsBuilding & ConstructionNot Available
503Tents Or CanopiesBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
583Anchoring EquipmentMarine, shipping & aquacultureNot Available
589Life BuoysMarine, shipping & aquacultureNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
630ToysRecreation & sports surfacesNot Available
640Embroidering And TuftingTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
647Multicolour DyeingTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
658Touch FastenersTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)30.2833
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)37.0562
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)72.9447
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)74.5796
Click to view 3D structureHistone acetyltransferase KAT6AQ8BZ21Mus musculusPredicted (SEA)1.86838
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)64.2256
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)473.635
Click to view 3D structureIntestinal-type alkaline phosphataseP19111BovinePredicted (SEA)16.8933
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)269.903
Click to view 3D structureCarbonic anhydrase 2P00921Bos taurusPredicted (SEA)25.9238
Click to view 3D structureBeta-ketoacyl-ACP-synthase IIIO77078Plasmodium falciparumPredicted (SEA)2.33548
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)56.7521
Cytochrome b-c1 complex subunit 7 structureClick to view 3D structureCytochrome b-c1 complex subunit 7P14927HumansPredicted (SEA)8.40772
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)295.204
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)115.061
Neutrophil collagenase structureClick to view 3D structureNeutrophil collagenaseP22894HumansPredicted (SEA)265.154
Click to view 3D structureDelta carbonic anhydraseQ5U9J1Conticribra weissflogiiPredicted (SEA)39.3917
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)221.481
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)282.904
Stromelysin-1 structureClick to view 3D structureStromelysin-1P08254HumansPredicted (SEA)278.934
Mucolipin-3 structureClick to view 3D structureMucolipin-3Q8TDD5HumansPredicted (SEA)4.7488
Click to view 3D structureCarbonic anhydraseQ5AJ71Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)Predicted (SEA)79.6398
Matrilysin structureClick to view 3D structureMatrilysinP09237HumansPredicted (SEA)241.566
Click to view 3D structureBeta-carbonic anhydrase 1P9WPJ7Mycobacterium tuberculosisPredicted (SEA)72.8669
Click to view 3D structureCarbonic anhydraseQ6FTL6Candida glabrata CBS 138Predicted (SEA)76.7593
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID82602
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References