Carbadox (CED0010295)

Record Information
Version1.0
Creation Date2016-05-22 04:42:19 UTC
Update Date2026-08-18 07:44:57 UTC
Accession NumberCHEM017866
Identification
Common NameCarbadox
ClassSmall Molecule
Description
Carbadox is an organic compound with the formula C11H10N4O4 and an average molecular weight of 262.22 g/mol. Carbadox belongs to the benzodiazines, a subclass of diazanaphthalenes within the organic compounds. It is classified as an organoheterocyclic compound. This substance is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products, specifically antibiotics. Recorded exposure routes for carbadox include inhalation and oral administration.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
MecadoxKegg
FortigroHMDB
GetroxelHMDB, MeSH
GS 6244HMDB
Methyl (2-quinoxalinylmethylene)hydrazinecarboxylate N,n'-dioxide, 9ciHMDB
Methyl 3-(2-quinoxalinylmethylene)carbazate N1,N4-dioxide, 8ciHMDB
FortrigoMeSH
Chemical FormulaC11H10N4O4
Average Molecular Mass262.222 g/mol
Monoisotopic Mass262.070 g/mol
CAS Registry Number6804-07-5
IUPAC NameN'-[(1E)-(1,4-dioxo-1λ⁵,4λ⁵-quinoxalin-2-yl)methylidene]methoxycarbohydrazide
Traditional Namecarbadox
SMILESCOC(=O)N\N=C\C1=N(=O)C2=C(C=CC=C2)N(=O)=C1
InChI IdentifierInChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7H,1H3,(H,13,16)/b12-6+
InChI KeyOVGGLBAWFMIPPY-WUXMJOGZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentQuinoxalines
Alternative Parents
Substituents
  • Quinoxaline
  • Pyrazine
  • Pyrazinium
  • Benzenoid
  • Heteroaromatic compound
  • Carbonic acid derivative
  • Azacycle
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.17 g/LALOGPS
logP0.04ALOGPS
logP-0.71ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)10.6ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area101.61 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity68.24 m³·mol⁻¹ChemAxon
Polarizability24.6 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0a4i-3970000000-3037b7a5857e4305f479Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-1090000000-acfd5f3199bf3a581384Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-1090000000-51c02229637aaea8813dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9000000000-adeec8ad9da91723b12fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-4090000000-8d770403588b6d80e7e6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01oy-9080000000-56bde0011f61f7a80608Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4m-9340000000-6d6688b016e13dda7fc4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0090000000-85154d7ac4c387cf3923Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-08fr-0190000000-634be1693ff1e5dcb730Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-3900000000-91dc5d49ec6d3023d7a2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0090000000-a0b3f9ff2bed8d0db7bcNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9240000000-97a02e7662b3a6380e5bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-5fe5feb7921a4b681f8eNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot 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
3553.0Log mg/kg[2000:6300]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
306AntibioticsHealthcare, pharmaceuticals & veterinary productsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)454.017
Click to view 3D structureLarge T antigenP03070Simian virus 40Predicted (SEA)102.527
Click to view 3D structureIntestinal-type alkaline phosphataseP24822Mus musculusPredicted (SEA)67.651
Krueppel-like factor 5 structureClick to view 3D structureKrueppel-like factor 5Q13887HumansPredicted (SEA)170.49
Click to view 3D structureLuciferin 4-monooxygenaseP08659Photinus pyralisPredicted (SEA)635.795
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)1397.32
Click to view 3D structureProbable nicotinate-nucleotide adenylyltransferaseC3L5T6Bacillus anthracisPredicted (SEA)32.9302
Nuclear receptor coactivator 3 structureClick to view 3D structureNuclear receptor coactivator 3Q9Y6Q9HumansPredicted (SEA)102.761
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)1163.85
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)952.563
Click to view 3D structureTyrosinaseO42713Agaricus bisporusPredicted (SEA)70.9206
Click to view 3D structureTegument protein VP16P06492Herpes simplex virus (type 1 / strain 17)Predicted (SEA)351.334
Nuclear receptor coactivator 1 structureClick to view 3D structureNuclear receptor coactivator 1Q15788HumansPredicted (SEA)35.9663
Click to view 3D structureIntestinal-type alkaline phosphataseP09923HumansPredicted (SEA)64.1478
Dual specificity protein phosphatase 3 structureClick to view 3D structureDual specificity protein phosphatase 3P51452HumansPredicted (SEA)685.073
Trace amine-associated receptor 1 structureClick to view 3D structureTrace amine-associated receptor 1Q96RJ0HumansPredicted (SEA)446.932
Beta-adrenergic receptor kinase 1 structureClick to view 3D structureBeta-adrenergic receptor kinase 1P25098HumansPredicted (SEA)595.936
Transcription factor EB structureClick to view 3D structureTranscription factor EBP19484HumansPredicted (SEA)78.5499
Type-1 angiotensin II receptor structureClick to view 3D structureType-1 angiotensin II receptorP30556HumansPredicted (SEA)1154.04
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)2292.89
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 structureClick to view 3D structureCarboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1Q9GZU7HumansPredicted (SEA)868.953
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)1574.58
Fatty acid synthase structureClick to view 3D structureFatty acid synthaseP49327HumansPredicted (SEA)994.446
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)2222.28
Protein phosphatase EYA2 structureClick to view 3D structureProtein phosphatase EYA2O00167HumansPredicted (SEA)31.996
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0031762
FooDB IDFDB008435
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkCarbadox
Chemspider ID10606106
ChEBI IDNot Available
PubChem Compound ID135511839
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Mevius DJ, Veldman KT, van der Giessen A, van Leeuwen WJ: [Preliminary results of antibiotic resistance monitoring in the Netherlands]. Tijdschr Diergeneeskd. 2000 Mar 1;125(5):143-6.
2. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.