(3-aminophenyl)uronium (CED0093300)

Record Information
Version1.0
Creation Date2016-06-03 13:24:09 UTC
Update Date2026-08-24 09:44:29 UTC
Accession NumberCHEM045533
Identification
Common Name(3-aminophenyl)uronium
ClassSmall Molecule
Description
(3-aminophenyl)uronium belongs to the n-phenylureas, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the formula C7H9N3O and an average molecular weight of 151.17 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-(3-Aminophenyl)carbamimidateGenerator
Chemical FormulaC7H9N3O
Average Molecular Mass151.169 g/mol
Monoisotopic Mass151.075 g/mol
CAS Registry Number25711-72-2
IUPAC NameN-(3-aminophenyl)carbamimidic acid
Traditional NameN-(3-aminophenyl)carbamimidic acid
SMILESNC1=CC(NC(O)=N)=CC=C1
InChI IdentifierInChI=1S/C7H9N3O/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,8H2,(H3,9,10,11)
InChI KeyZNXSFVXZQBETRJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassN-phenylureas
Direct ParentN-phenylureas
Alternative Parents
Substituents
  • N-phenylurea
  • Aniline or substituted anilines
  • Urea
  • Carbonic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • 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 Solubility1.4 g/LALOGPS
logP0.06ALOGPS
logP-0.78ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)-4.4ChemAxon
pKa (Strongest Basic)15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area82.13 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity55.23 m³·mol⁻¹ChemAxon
Polarizability15.25 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 Spectrumsplash10-0udi-0900000000-57376d19256810fe669aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0900000000-74d44f5f63081a98a8aaNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-053u-9300000000-028255300475326f3140Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-3900000000-a52ea0c21146bb21da27Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-3900000000-27d1331bbb466691bed3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9600000000-7568e76f3ced9494a0dcNot 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
1671.0Log mg/kg[940:3000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
648Nitro DyesTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureS-sulfocysteine synthaseQ79FV4Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)18.8395
Poly [ADP-ribose] polymerase 1 structureClick to view 3D structurePoly [ADP-ribose] polymerase 1P09874HumansPredicted (SEA)66.9503
Click to view 3D structureO-phosphoserine sulfhydrylaseP9WP53Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)23.1991
Urokinase-type plasminogen activator structureClick to view 3D structureUrokinase-type plasminogen activatorP00749HumansPredicted (SEA)153.674
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)1099.39
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)346.585
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)456.508
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)309.84
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)359.352
5-hydroxytryptamine receptor 3A structureClick to view 3D structure5-hydroxytryptamine receptor 3AP46098HumansPredicted (SEA)215.487
Click to view 3D structureTyrosine-protein kinase BlkP51451HumansPredicted (SEA)813.057
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)441.249
Tyrosine-protein kinase BTK structureClick to view 3D structureTyrosine-protein kinase BTKQ06187HumansPredicted (SEA)1168.83
Click to view 3D structureBeta-lactamase IIQ93T40Bacillus anthracisPredicted (SEA)0.856341
Click to view 3D structurePeptidyl-prolyl cis-trans isomerase AP10111Rattus norvegicusPredicted (SEA)41.5715
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)503.373
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)816.794
Solute carrier family 22 member 3 structureClick to view 3D structureSolute carrier family 22 member 3O75751HumansPredicted (SEA)2.56902
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)525.871
Serine protease 1 structureClick to view 3D structureSerine protease 1P07477HumansPredicted (SEA)261.34
Metallo-beta-lactamase IMP-1 structureClick to view 3D structureMetallo-beta-lactamase IMP-1P52699Serratia marcescensPredicted (SEA)7.16213
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)342.147
Kallikrein-1 structureClick to view 3D structureKallikrein-1P06870HumansPredicted (SEA)200.15
Potassium channel subfamily K member 3 structureClick to view 3D structurePotassium channel subfamily K member 3O14649HumansPredicted (SEA)101.593
Plasminogen structureClick to view 3D structurePlasminogenP00747HumansPredicted (SEA)498.079
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 ID108806
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References