Nicarbazin (CED0012326)

Record Information
Version1.0
Creation Date2016-05-22 04:20:55 UTC
Update Date2026-05-14 19:09:37 UTC
SynCED IDCED0012326
Secondary Accession Numbers
  • CHEM017439
Identification
Common NameNicarbazin
ClassSmall Molecule
Description
Nicarbazin is an organic compound with the formula C19H18N6O6 and an average molecular weight of 426.39 g/mol. Nicarbazin belongs to the n-phenylureas, a subclass of benzene and substituted derivatives within the organic compounds. It is identified as a benzenoid. This compound is found in or released from healthcare, pharmaceuticals, and veterinary products, specifically antibiotics. Recorded exposure routes for nicarbazin include oral and inhalation.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC19H18N6O6
Average Molecular Mass426.389 g/mol
Monoisotopic Mass426.129 g/mol
CAS Registry Number330-95-0
IUPAC Name1,3-bis(4-nitrophenyl)urea; 4,6-dimethylpyrimidin-2-ol
Traditional Name4,6-dimethylpyrimidin-2-ol; urea, N,N'-bis(4-nitrophenyl)-
SMILESCC1=CC(C)=NC(O)=N1.O=C(NC1=CC=C(C=C1)N(=O)=O)NC1=CC=C(C=C1)N(=O)=O
InChI IdentifierInChI=1S/C13H10N4O5.C6H8N2O/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22;1-4-3-5(2)8-6(9)7-4/h1-8H,(H2,14,15,18);3H,1-2H3,(H,7,8,9)
InChI KeyUKHWDRMMMYWSFL-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological Roles
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 Solubility0.012 g/LALOGPS
logP2.48ALOGPS
logP3ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)10.99ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area132.77 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity80.7 m³·mol⁻¹ChemAxon
Polarizability28.24 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0000900000-8fa76670dc5fb60b5f10Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0000900000-8fa76670dc5fb60b5f10Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0000900000-8fa76670dc5fb60b5f10Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0000900000-f67e2e8250e49e5542f7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0000900000-f67e2e8250e49e5542f7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0000900000-f67e2e8250e49e5542f7Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2365.0 Log mg/kg [1300:4200]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000306Antibiotics?Antibiotics are synthetic or semi-synthetic compounds used to treat bacterial infections in humans and animals.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000678Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.Agriculture & land managementPubChem
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs00943Poultry ManureAgriculture & land managementPMC13257382
CEDs01276Food SamplesFood, food processing & cookwarePMC10623269
CEDs01391Poultry DietsFood, food processing & cookwarePMC6801513
CEDs01556Edible InsectsFood, food processing & cookwarePMC10984255
Pathways
0 pathwaysPathway Source: PathBank

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)
Prediction Confidence Score
0.34
Applicability Domain
0.44
Statistical Significance
0.0158
Supporting Reference Compounds
372
E-value
123.002
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.34
Applicability Domain
0.44
Statistical Significance
0.0202
Supporting Reference Compounds
472
E-value
157.255
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.34
Applicability Domain
0.44
Statistical Significance
0.0144
Supporting Reference Compounds
332
E-value
112.492
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.34
Applicability Domain
0.44
Statistical Significance
0.0175
Supporting Reference Compounds
407
E-value
136.392
Click to view 3D structurePROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)P96878Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.44
Statistical Significance
0.0028
Supporting Reference Compounds
38
E-value
21.9535
Beta-carbonic anhydrase 1 structureClick to view 3D structureBeta-carbonic anhydrase 1P9WPJ7Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.44
Statistical Significance
0.0035
Supporting Reference Compounds
55
E-value
27.0137
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
0.344
Statistical Significance
0.0821
Supporting Reference Compounds
1660
E-value
639.298
Click to view 3D structureCarbonic anhydraseQ6FTL6Candida glabrata CBS 138Predicted (SEA)
Prediction Confidence Score
0.326
Applicability Domain
0.44
Statistical Significance
0.0045
Supporting Reference Compounds
46
E-value
34.7986
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.325
Applicability Domain
0.352
Statistical Significance
0.0039
Supporting Reference Compounds
205
E-value
30.6726
Mitogen-activated protein kinase 14 structureClick to view 3D structureMitogen-activated protein kinase 14Q16539HumansPredicted (SEA)
Prediction Confidence Score
0.32
Applicability Domain
0.347
Statistical Significance
0.0558
Supporting Reference Compounds
668
E-value
434.632
Platelet-derived growth factor receptor beta structureClick to view 3D structurePlatelet-derived growth factor receptor betaP09619HumansPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.343
Statistical Significance
0.0602
Supporting Reference Compounds
597
E-value
468.574
Interleukin-18 structureClick to view 3D structureInterleukin-18Q14116HumansPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.313
Statistical Significance
0.0012
Supporting Reference Compounds
1
E-value
9.73115
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.349
Statistical Significance
0.0149
Supporting Reference Compounds
343
E-value
115.684
Receptor-type tyrosine-protein kinase FLT3 structureClick to view 3D structureReceptor-type tyrosine-protein kinase FLT3P36888HumansPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.339
Statistical Significance
0.1076
Supporting Reference Compounds
1274
E-value
837.346
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.307
Applicability Domain
0.362
Statistical Significance
0.0448
Supporting Reference Compounds
686
E-value
349.154
Proto-oncogene tyrosine-protein kinase Src structureClick to view 3D structureProto-oncogene tyrosine-protein kinase SrcP12931HumansPredicted (SEA)
Prediction Confidence Score
0.305
Applicability Domain
0.343
Statistical Significance
0.1066
Supporting Reference Compounds
1158
E-value
830.262
Focal adhesion kinase 1 structureClick to view 3D structureFocal adhesion kinase 1Q05397HumansPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.343
Statistical Significance
0.0742
Supporting Reference Compounds
615
E-value
577.33
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.339
Statistical Significance
0.0635
Supporting Reference Compounds
823
E-value
494.42
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.302
Applicability Domain
0.314
Statistical Significance
0.1592
Supporting Reference Compounds
1538
E-value
1239.44
NH(3)-dependent NAD(+) synthetase structureClick to view 3D structureNH(3)-dependent NAD(+) synthetaseQ81RP3Bacillus anthracisPredicted (SEA)
Prediction Confidence Score
0.471
Applicability Domain
0.471
Statistical Significance
6.00e-05
Supporting Reference Compounds
1
E-value
0.467095
Endolysin structureClick to view 3D structureEndolysinP00720Enterobacteria phage T4Predicted (SEA)
Prediction Confidence Score
0.395
Applicability Domain
0.395
Statistical Significance
7.00e-05
Supporting Reference Compounds
1
E-value
0.544945
Phosphatidylcholine transfer protein structureClick to view 3D structurePhosphatidylcholine transfer proteinQ9UKL6HumansPredicted (SEA)
Prediction Confidence Score
0.361
Applicability Domain
0.361
Statistical Significance
2.70e-04
Supporting Reference Compounds
1
E-value
2.10193
HTH-type transcriptional regulator ExsA structureClick to view 3D structureHTH-type transcriptional regulator ExsAP26993Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)Predicted (SEA)
Prediction Confidence Score
0.353
Applicability Domain
0.353
Statistical Significance
1.00e-04
Supporting Reference Compounds
1
E-value
0.778492
Fatty acid synthase structureClick to view 3D structureFatty acid synthaseP49327HumansPredicted (SEA)
Prediction Confidence Score
0.353
Applicability Domain
0.423
Statistical Significance
7.10e-04
Supporting Reference Compounds
117
E-value
5.52729
Krueppel-like factor 10 structureClick to view 3D structureKrueppel-like factor 10Q13118HumansPredicted (SEA)
Prediction Confidence Score
0.345
Applicability Domain
0.345
Statistical Significance
9.00e-05
Supporting Reference Compounds
1
E-value
0.700643
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available