Sodium 4-bromo-2-(hydroxycarbamoyl)phenolate (CED0101513)

Record Information
Version1.0
Creation Date2026-03-31 20:53:16 UTC
Update Date2026-05-20 19:28:47 UTC
Accession NumberCHEM057908
Identification
Common NameSodium 4-bromo-2-(hydroxycarbamoyl)phenolate
ClassSmall Molecule
Description
Sodium 4-bromo-2-(hydroxycarbamoyl)phenolate (C7H6Br1N1O3) is a compound with an average molecular weight of 254.01 g/mol. Sodium 4-bromo-2-(hydroxycarbamoyl)phenolate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products, specifically antibiotics. Recorded exposure routes for this substance include inhalation and oral intake.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC7H6Br1N1O3
Average Molecular Mass254.015 g/mol
Monoisotopic Mass230.953 g/mol
CAS Registry Number5798-94-7
IUPAC NameNot Available
Traditional NameNot Available
SMILES[Na+].ONC(=O)C1=C([O-])C=CC(Br)=C1
InChI IdentifierInChI=1S/C7H6BrNO3/c8-4-1-2-6(10)5(3-4)7(11)9-12/h1-3,10,12H,(H,9,11)
InChI KeyRHTIMXFFOVWNLX-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 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 PropertiesNot Available
Spectra
SpectraNot Available
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
1842.0Log mg/kg[1000:3300]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
306AntibioticsHealthcare, pharmaceuticals & veterinary productsNot Available
642FootwearTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)589.163
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)597.181
Click to view 3D structurePyruvate kinaseQ6GG09Staphylococcus aureus (strain MRSA252)Predicted (SEA)4.43741
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)409.798
Histone deacetylase 2 structureClick to view 3D structureHistone deacetylase 2Q92769HumansPredicted (SEA)427.937
Histone deacetylase 3 structureClick to view 3D structureHistone deacetylase 3O15379HumansPredicted (SEA)355.849
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)317.625
Histone deacetylase 8 structureClick to view 3D structureHistone deacetylase 8Q9BY41HumansPredicted (SEA)486.791
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)411.2
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)580.755
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)399.133
Disintegrin and metalloproteinase domain-containing protein 17 structureClick to view 3D structureDisintegrin and metalloproteinase domain-containing protein 17P78536HumansPredicted (SEA)196.18
Histone deacetylase 5 structureClick to view 3D structureHistone deacetylase 5Q9UQL6HumansPredicted (SEA)267.957
Histone deacetylase 4 structureClick to view 3D structureHistone deacetylase 4P56524HumansPredicted (SEA)350.244
Histone deacetylase 9 structureClick to view 3D structureHistone deacetylase 9Q9UKV0HumansPredicted (SEA)211.361
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)532.567
Histone deacetylase 7 structureClick to view 3D structureHistone deacetylase 7Q8WUI4HumansPredicted (SEA)279.634
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)651.754
Histone chaperone ASF1A structureClick to view 3D structureHistone chaperone ASF1AQ9Y294HumansPredicted (SEA)11.2103
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)538.561
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)754.67
Neutrophil collagenase structureClick to view 3D structureNeutrophil collagenaseP22894HumansPredicted (SEA)569.778
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)325.721
Matrix metalloproteinase-14 structureClick to view 3D structureMatrix metalloproteinase-14P50281HumansPredicted (SEA)677.366
Click to view 3D structureHistone deacetylase 8A5H660Schistosoma mansoniPredicted (SEA)156.633
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available