Benzoic acid, 2-hydroxy-3,5-dinitro- (CED0142268)

Record Information
Version1.0
Creation Date2026-04-03 10:30:22 UTC
Update Date2026-08-24 01:40:59 UTC
Accession NumberCHEM063627
Identification
Common NameBenzoic acid, 2-hydroxy-3,5-dinitro-
ClassSmall Molecule
Description
Benzoic acid, 2-hydroxy-3,5-dinitro- is an organic compound with the chemical formula C7H4N2O7 and an average molecular weight of 228.12 g/mol. Benzoic acid, 2-hydroxy-3,5-dinitro- belongs to the nitrophenols, a subclass of phenols within the organic compounds. It is further classified as a member of the benzenoids superclass. The compound is associated with 12 recorded sources across several categories. Within the realm of food, food processing, and cookware, it is found in the preparation of malt and vinegar, molasses and the treatment of molasses, food preservation, and fermentation processes for beer, among two other sources. In the category of household cleaning and consumer products, it is released from soap detergents and cigar cigarettes. Additionally, it is linked to electrical and electronic equipment, specifically radio transmission systems, electrically stimulated smoking devices, and conductors or conductive bodies characterised by the conductive materials.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
3,5-Dinitro-2-hydroxybenzoic acidChEBI
3,5-Dinitro-2-salicylic acidChEBI
3,5-DinitrosalicylateChEBI
DNSChEBI
DNSAChEBI
O-DinitrocarboxylphenolChEBI
O-DNCPChEBI
3,5-Dinitro-2-hydroxybenzoateGenerator
3,5-Dinitro-2-salicylateGenerator
3,5-Dinitrosalicylic acid, dilithium saltHMDB
3,5-Dinitrosalicylic acid, dipotassium saltHMDB
3,5-Dinitrosalicylic acid, monocesium saltHMDB
3,5-Dinitrosalicylic acid, monolithium saltHMDB
3,5-Dinitrosalicylic acid, monopotassium saltHMDB
3,5-Dinitrosalicylic acid, monorubidium saltHMDB
3,5-Dinitrosalicylic acid, monosodium saltHMDB
Chemical FormulaC7H4N2O7
Average Molecular Mass228.116 g/mol
Monoisotopic Mass228.002 g/mol
CAS Registry Number609-99-4
IUPAC Name2-hydroxy-3,5-dinitrobenzoic acid
Traditional Name3,5-dinitrosalicylic acid
SMILESOC(=O)C1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O
InChI IdentifierInChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)
InChI KeyLWFUFLREGJMOIZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dinitrophenols. These are organic aromatic compounds containing a benzene that carries a single phenol group and exactly two nitro groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassNitrophenols
Direct ParentDinitrophenols
Alternative Parents
Substituents
  • Dinitrophenol
  • Nitrobenzoate
  • Hydroxybenzoic acid
  • Salicylic acid or derivatives
  • Salicylic acid
  • Benzoic acid or derivatives
  • Benzoic acid
  • Nitrobenzene
  • Nitroaromatic compound
  • Benzoyl
  • Monocyclic benzene moiety
  • Vinylogous acid
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Organic 1,3-dipolar compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility0.18 g/LALOGPS
logP1.8ALOGPS
logP1.86ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)1.57ChemAxon
pKa (Strongest Basic)-8.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area143.81 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.94 m³·mol⁻¹ChemAxon
Polarizability17.67 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-00b9-9260000000-ba1d8cc4334bdd4b2cacNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot 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
622.0Log mg/kg[350:1100]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
233BrushesPersonal care & cosmeticsNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
546Molasses And Treatment Of MolassesFood, food processing & cookwareNot Available
547Preparation Of MaltFood, food processing & cookwareNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
652RopesTextiles, 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 structureCatechol O-methyltransferaseP22734Rattus norvegicusPredicted (SEA)1.08989
Click to view 3D structureThioredoxin reductaseP61076Plasmodium falciparum 3D7Predicted (SEA)0.155698
Endolysin structureClick to view 3D structureEndolysinP00720Enterobacteria phage T4Predicted (SEA)1.40129
Transthyretin structureClick to view 3D structureTransthyretinP02766HumansPredicted (SEA)6.30579
G-protein coupled receptor 35 structureClick to view 3D structureG-protein coupled receptor 35Q9HC97HumansPredicted (SEA)6.92858
Click to view 3D structurePutative nitroreductaseQ4A0P1Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)Predicted (SEA)0.155698
Click to view 3D structureGenome polyproteinP29990dengue virus type 2Predicted (SEA)7.55137
Click to view 3D structureCatechol O-methyltransferaseQ99028Sus scrofaPredicted (SEA)1.40129
Aldo-keto reductase family 1 member C2 structureClick to view 3D structureAldo-keto reductase family 1 member C2P52895HumansPredicted (SEA)22.8877
Click to view 3D structureProtoporphyrinogen oxidase, mitochondrialO24164Nicotiana tabacumPredicted (SEA)3.42537
Click to view 3D structureModulator of drug activity AQ8X6S1Escherichia coli O157:H7Predicted (SEA)0.233548
Aldo-keto reductase family 1 member C3 structureClick to view 3D structureAldo-keto reductase family 1 member C3P42330HumansPredicted (SEA)48.1887
Alpha-ketoglutarate-dependent dioxygenase FTO structureClick to view 3D structureAlpha-ketoglutarate-dependent dioxygenase FTOQ9C0B1HumansPredicted (SEA)14.4021
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)168.699
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)111.714
Click to view 3D structureMetabotropic glutamate receptor 4Q68EF4Mus musculusPredicted (SEA)1.86838
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)106.965
Click to view 3D structureEnvelope glycoprotein gp160Q6QLK5Human immunodeficiency virus 1Predicted (SEA)5.76084
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)291.467
Click to view 3D structureCatechol O-methyltransferaseO88587Mus musculusPredicted (SEA)0.856341
Click to view 3D structureHTH-type transcriptional regulator MgrAP0C1S0Staphylococcus aureusPredicted (SEA)7.08428
Catechol O-methyltransferase structureClick to view 3D structureCatechol O-methyltransferaseP21964HumansPredicted (SEA)1.63483
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)661.407
Metabotropic glutamate receptor 4 structureClick to view 3D structureMetabotropic glutamate receptor 4Q14833HumansPredicted (SEA)88.281
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)564.018
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0246071
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link3,5-Dinitrosalicylic acid
Chemspider ID11380
ChEBI ID53648
PubChem Compound ID11873
Kegg Compound IDC11319
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10919335
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=1650428
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23103512
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=24612932
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=6182245
6. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.